NP-MRD: Showing NP-Card for Futalosine (NP0003069)

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Record Information

Version

1.0

Created at

2020-12-07 18:25:11 UTC

Updated at

2021-07-15 16:45:25 UTC

NP-MRD ID

NP0003069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Futalosine

Provided By

NPAtlas

Description

Futalosine is found in Streptomyces. It was first documented in 1999 (PMID: 10576935). Based on a literature review a significant number of articles have been published on futalosine (PMID: 34417567) (PMID: 34143602) (PMID: 34077175) (PMID: 33999605) (PMID: 33415989) (PMID: 30891141).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117453D          

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     RDKit          3D

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 28 29  1  0  0  0  0
  8 30  2  0  0  0  0
 30  4  1  0  0  0  0
 28 13  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
  3 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  6  0  0  0
 15 40  1  6  0  0  0
 17 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 26 44  1  1  0  0  0
 27 45  1  0  0  0  0
 28 46  1  1  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C([H])C(=C1[H])C(=O)C([H])([H])C([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N([H])C3=O)[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1

> <INCHI_KEY>
VEDWXCWBMDQNCV-SCFUHWHPSA-N

> <FORMULA>
C19H18N4O7

> <MOLECULAR_WEIGHT>
414.374

> <EXACT_MASS>
414.117548936

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51364978115983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]propanoyl}benzoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.3729568183333332

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.933812117648744

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.913526808202857

> <JCHEM_PKA_STRONGEST_BASIC>
0.5839281837956739

> <JCHEM_POLAR_SURFACE_AREA>
163.34

> <JCHEM_REFRACTIVITY>
101.65180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
futalosine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -7.5680   -2.1866   -1.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475   -1.4745   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -0.8542   -2.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127   -1.2880   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.8937    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -1.7327    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -0.9191    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -0.3054    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.5506    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    0.7199    1.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    1.1612   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.7727   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.8581   -0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4293    1.5961   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.5027   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    0.9224   -1.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    1.9035   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    2.0643   -1.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    1.1611   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047    0.8764   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352    1.5095   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237   -0.0932    0.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -0.7726    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.5142    0.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.4579   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.3187    0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350   -1.6866   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    0.0500    0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1240   -1.1987    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.4808   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    0.1270   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -2.5211    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -2.1856    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.7513    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    0.3519   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    1.8889   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    2.3983   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    2.5476    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.1950   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.0646   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    2.5297   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -0.3710    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -1.5553    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.0094    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -2.1020    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    0.5668    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -1.4290   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -0.0221   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8 30  2  0
 30  4  1  0
 28 13  1  0
 25 16  1  0
 25 19  2  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  6
 15 40  1  6
 17 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  1
 27 45  1  0
 28 46  1  1
 29 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -7.568  -2.187  -1.209  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.548  -1.474  -1.247  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.228  -0.854  -2.457  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.713  -1.288  -0.083  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.016  -1.894   1.115  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.238  -1.733   2.243  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.117  -0.919   2.114  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.798  -0.305   0.925  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.607   0.551   0.863  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.934   0.720   1.904  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.262   1.161  -0.392  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.932   1.773  -0.604  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.199   0.858  -0.666  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.429   1.596  -0.905  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.269   0.503  -1.053  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.668   0.922  -1.125  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.102   1.904  -1.917  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.438   2.064  -1.766  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.864   1.161  -0.854  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.105   0.876  -0.320  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.135   1.510  -0.664  0.00  0.00           O+0
HETATM   22  N   UNK     0       7.224  -0.093   0.586  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.104  -0.773   0.953  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.885  -0.514   0.447  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.732   0.458  -0.468  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.019  -0.319   0.171  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.135  -1.687  -0.073  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.543   0.050   0.518  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.124  -1.199   0.557  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.583  -0.481  -0.175  0.00  0.00           C+0
HETATM   31  H   UNK     0      -5.961   0.127  -2.457  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.900  -2.521   1.174  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.440  -2.186   3.192  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.461  -0.751   2.970  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.449   0.352  -1.196  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.100   1.889  -0.658  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.937   2.398  -1.548  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.760   2.548   0.232  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.158   0.195  -1.575  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.985  -0.065  -1.968  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.540   2.530  -2.610  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.139  -0.371   1.042  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.214  -1.555   1.686  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.638   0.009   1.013  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.465  -2.102   0.761  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.555   0.567   1.486  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.484  -1.429  -0.330  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.385  -0.022  -1.128  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   31                                                       
CONECT    4    2    5   30                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35   36                                             
CONECT   12   11   13   37   38                                             
CONECT   13   12   14   28   39                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   26   40                                             
CONECT   16   15   17   25                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   16   19                                                  
CONECT   26   15   27   28   44                                             
CONECT   27   26   45                                                       
CONECT   28   26   29   13   46                                             
CONECT   29   28   47                                                       
CONECT   30    8    4   48                                                  
CONECT   31    3                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
   -7.5680   -2.1866   -1.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475   -1.4745   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -0.8542   -2.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127   -1.2880   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.8937    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -1.7327    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -0.9191    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -0.3054    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.5506    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    0.7199    1.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    1.1612   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.7727   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.8581   -0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4293    1.5961   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.5027   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    0.9224   -1.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    1.9035   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    2.0643   -1.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    1.1611   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047    0.8764   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352    1.5095   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237   -0.0932    0.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -0.7726    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.5142    0.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.4579   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.3187    0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350   -1.6866   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    0.0500    0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1240   -1.1987    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.4808   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    0.1270   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -2.5211    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -2.1856    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.7513    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    0.3519   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    1.8889   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    2.3983   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    2.5476    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.1950   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.0646   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    2.5297   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -0.3710    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -1.5553    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.0094    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -2.1020    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    0.5668    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -1.4290   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -0.0221   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8 30  2  0
 30  4  1  0
 28 13  1  0
 25 16  1  0
 25 19  2  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  6
 15 40  1  6
 17 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  1
 27 45  1  0
 28 46  1  1
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈N₄O₇

Average Mass

414.3740 Da

Monoisotopic Mass

414.11755 Da

IUPAC Name

3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]propanoyl}benzoic acid

Traditional Name

futalosine

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](CCC(=O)C2=CC(=CC=C2)C(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

InChI Identifier

InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1

InChI Key

VEDWXCWBMDQNCV-SCFUHWHPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	10576935

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
Alkyl-phenylketone
N-glycosyl compound
Glycosyl compound
Butyrophenone
Hypoxanthine
6-oxopurine
Imidazopyrimidine
Purine
Phenylketone
Benzoic acid
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Benzoyl
Pyrimidone
Monosaccharide
Benzenoid
N-substituted imidazole
Pyrimidine
Monocyclic benzene moiety
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
1,2-diol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

inosines (CHEBI:51310 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.53	ALOGPS
logP	-0.37	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.65 m³·mol⁻¹	ChemAxon
Polarizability	40.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002809

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8539900

KEGG Compound ID

C16999

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10364451

PDB ID

Not Available

ChEBI ID

51310

Good Scents ID

Not Available

References

General References

Hosokawa N, Naganawa H, Kasahara T, Hattori S, Hamada M, Takeuchi T, Yamamoto S, Tsuchiya KS, Hori M: Futalosine and its derivatives, new nucleoside analogs. Chem Pharm Bull (Tokyo). 1999 Jul;47(7):1032-4. doi: 10.1248/cpb.47.1032. [PubMed:10576935 ]
Ogasawara Y, Umetsu S, Inahashi Y, Nonaka K, Dairi T: Identification of pulvomycin as an inhibitor of the futalosine pathway. J Antibiot (Tokyo). 2021 Aug 20. pii: 10.1038/s41429-021-00465-8. doi: 10.1038/s41429-021-00465-8. [PubMed:34417567 ]
Manion-Sommerhalter HR, Fedoseyenko D, Joshi S, Begley TP: Menaquinone Biosynthesis: The Mechanism of 5,8-Dihydroxy-2-naphthoate Synthase (MqnD). Biochemistry. 2021 Jun 29;60(25):1947-1951. doi: 10.1021/acs.biochem.1c00257. Epub 2021 Jun 18. [PubMed:34143602 ]
Feng M, Harijan RK, Harris LD, Tyler PC, Frohlich RFG, Brown M, Schramm VL: Aminofutalosine Deaminase in the Menaquinone Pathway of Helicobacter pylori. Biochemistry. 2021 Jun 22;60(24):1933-1946. doi: 10.1021/acs.biochem.1c00215. Epub 2021 Jun 2. [PubMed:34077175 ]
Joshi S, Fedoseyenko D, Sharma V, Nesbit MA, Britt RD, Begley TP: Menaquinone Biosynthesis: New Strategies to Trap Radical Intermediates in the MqnE-Catalyzed Reaction. Biochemistry. 2021 Jun 1;60(21):1642-1646. doi: 10.1021/acs.biochem.1c00181. Epub 2021 May 17. [PubMed:33999605 ]
Novak J, Rimac H, Kandagalla S, Grishina MA, Potemkin VA: Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database. Future Med Chem. 2021 Feb;13(4):363-378. doi: 10.4155/fmc-2020-0248. Epub 2021 Jan 8. [PubMed:33415989 ]
Joshi S, Fedoseyenko D, Mahanta N, Ducati RG, Feng M, Schramm VL, Begley TP: Antibacterial Strategy against H. pylori: Inhibition of the Radical SAM Enzyme MqnE in Menaquinone Biosynthesis. ACS Med Chem Lett. 2019 Feb 15;10(3):363-366. doi: 10.1021/acsmedchemlett.8b00649. eCollection 2019 Mar 14. [PubMed:30891141 ]
Mahanta N, Hicks KA, Naseem S, Zhang Y, Fedoseyenko D, Ealick SE, Begley TP: Menaquinone Biosynthesis: Biochemical and Structural Studies of Chorismate Dehydratase. Biochemistry. 2019 Apr 9;58(14):1837-1840. doi: 10.1021/acs.biochem.9b00105. Epub 2019 Mar 22. [PubMed:30855131 ]
Ogasawara Y, Dairi T: Searching for potent and specific antibiotics against pathogenic Helicobacter and Campylobacter strains. J Ind Microbiol Biotechnol. 2019 Mar;46(3-4):409-414. doi: 10.1007/s10295-018-2108-3. Epub 2018 Nov 20. [PubMed:30460507 ]

Showing NP-Card for Futalosine (NP0003069)

MOL for NP0003069 (Futalosine)

3D MOL for NP0003069 (Futalosine)

3D SDF for NP0003069 (Futalosine)

3D-SDF for NP0003069 (Futalosine)

PDB for NP0003069 (Futalosine)

3D PDB for NP0003069 (Futalosine)

SMILES for NP0003069 (Futalosine)

INCHI for NP0003069 (Futalosine)

Structure for NP0003069 (Futalosine)

3D Structure for NP0003069 (Futalosine)