NP-MRD: Showing NP-Card for Purincyclamide (NP0020345)

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Record Information

Version

1.0

Created at

2021-01-06 05:47:10 UTC

Updated at

2021-07-15 17:33:25 UTC

NP-MRD ID

NP0020345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purincyclamide

Provided By

NPAtlas

Description

Purincyclamide is found in Streptomyces. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (1R,4Z,7S,9S)-6-hydroxy-9-(6-hydroxy-2-imino-9-methyl-3,9-dihydro-2H-purin-8-yl)-4-[(4-hydroxyphenyl)methylidene]-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one (PMID: 31407584) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120293D          

 60 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120293D          

 60 66  0  0  0  0            999 V2000
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   -5.4888    2.0383   -0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.4737   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -0.1796   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3759   -0.1553   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.2332    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2803    4.1742   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
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 26 27  2  0  0  0  0
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  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38  2  1  0  0  0  0
 22  4  1  0  0  0  0
 29 24  1  0  0  0  0
 38 31  2  0  0  0  0
 29  4  1  0  0  0  0
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 28 57  1  0  0  0  0
 34 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2/N([H])C(=O)[C@@]3([H])N(C2=O)[C@@]2([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@@]2(C2=NC4=C(N=C(N([H])[H])N([H])C4=O)N2C([H])([H])[H])C3([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H22N8O4/c1-33-19-18(21(37)32-25(27)31-19)30-23(33)26-11-17-20(36)28-16(10-12-6-8-13(35)9-7-12)22(38)34(17)24(26)29-15-5-3-2-4-14(15)26/h2-10,17,24,29,35H,11H2,1H3,(H,28,36)(H3,27,31,32,37)/b16-10-/t17-,24+,26+/m0/s1

> <INCHI_KEY>
SXZONORJYYEBHG-FQACVAMJSA-N

> <FORMULA>
C26H22N8O4

> <MOLECULAR_WEIGHT>
510.514

> <EXACT_MASS>
510.17640122

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
53.382452606520474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,7S,9S)-9-(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)-4-[(4-hydroxyphenyl)methylidene]-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.5744422023333331

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.205697328330416

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.252113443323719

> <JCHEM_PKA_STRONGEST_BASIC>
1.5973652894139792

> <JCHEM_POLAR_SURFACE_AREA>
166.97000000000003

> <JCHEM_REFRACTIVITY>
149.3095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,7S,9S)-9-(2-amino-9-methyl-6-oxo-1H-purin-8-yl)-4-[(4-hydroxyphenyl)methylidene]-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
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   -7.2803    4.1742   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  4  3  1  6
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 10 19  1  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
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 28 29  2  0
  3 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
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 38  2  1  0
 22  4  1  0
 29 24  1  0
 38 31  2  0
 29  4  1  0
 21  6  1  0
 18 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
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 11 46  1  0
 13 47  1  0
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 25 54  1  0
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 27 56  1  0
 28 57  1  0
 34 58  1  0
 36 59  1  0
 36 60  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  C   UNK     0      -3.943  -0.376  -1.619  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.608   0.428  -0.493  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.532   0.303   0.298  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.441  -0.662   0.212  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.418  -0.352   1.315  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.512   0.567   0.510  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.773   0.810   1.198  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.727   1.261   2.382  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.075   0.588   0.666  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.162  -0.064  -0.591  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.339  -0.311  -1.113  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.610   0.029  -0.497  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.483   0.744  -1.326  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.720   1.106  -0.908  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.129   0.758   0.371  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.395   1.126   0.806  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.267   0.053   1.186  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.000  -0.318   0.758  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.920  -0.465  -1.266  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.062  -1.040  -2.380  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.651  -0.217  -0.692  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.689  -0.604  -1.073  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.713  -1.920  -1.676  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.445  -2.763  -0.798  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.715  -4.100  -0.970  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.450  -4.758  -0.004  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.893  -4.057   1.106  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.611  -2.718   1.258  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.882  -2.072   0.296  0.00  0.00           C+0
HETATM   30  N   UNK     0      -2.598   1.271   1.258  0.00  0.00           N+0
HETATM   31  C   UNK     0      -3.693   1.990   1.073  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.232   3.082   1.757  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.634   3.543   2.754  0.00  0.00           O+0
HETATM   34  N   UNK     0      -5.383   3.583   1.296  0.00  0.00           N+0
HETATM   35  C   UNK     0      -6.041   3.092   0.215  0.00  0.00           C+0
HETATM   36  N   UNK     0      -7.265   3.675  -0.223  0.00  0.00           N+0
HETATM   37  N   UNK     0      -5.489   2.038  -0.416  0.00  0.00           N+0
HETATM   38  C   UNK     0      -4.338   1.474  -0.022  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.019  -0.180  -1.922  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.958  -1.481  -1.389  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.376  -0.155  -2.547  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.183  -1.233   1.574  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.882   0.159   2.155  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.022   1.531   0.291  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.938   0.905   1.165  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.351  -0.816  -2.095  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.189   1.033  -2.342  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.407   1.667  -1.557  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.492   2.022   1.269  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.602  -0.216   2.194  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.335  -0.891   1.401  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.121   0.092  -1.827  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.267  -2.141  -2.570  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.369  -4.661  -1.845  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.674  -5.806  -0.115  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.478  -4.570   1.878  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.966  -2.160   2.145  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.790   4.404   1.808  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.104   3.600   0.345  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.280   4.174  -1.130  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   22   29                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7   21   44                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   45                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   49                                                       
CONECT   17   15   18   50                                                  
CONECT   18   17   12   51                                                  
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22    6                                                  
CONECT   22   21   23    4   52                                             
CONECT   23   22   24   53                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   29   57                                                  
CONECT   29   28   24    4                                                  
CONECT   30    3   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   58                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   59   60                                                  
CONECT   37   35   38                                                       
CONECT   38   37    2   31                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   34                                                            
CONECT   59   36                                                            
CONECT   60   36                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

RDKit          3D

60 66  0  0  0  0  0  0  0  0999 V2000
   -3.9434   -0.3756   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    0.4284   -0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.3027    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -0.6622    0.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4184   -0.3521    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.5673    0.5101 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7733    0.8103    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.2613    2.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.5880    0.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.0638   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -0.3106   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    0.0287   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833    0.7439   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7204    1.1056   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.7582    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    1.1257    0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    0.0529    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.3179    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.4651   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.0405   -2.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.2167   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -0.6044   -1.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7127   -1.9195   -1.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -2.7629   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -4.1002   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -4.7576   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -4.0569    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -2.7178    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -2.0725    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.2712    1.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    1.9900    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    3.0821    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    3.5430    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    3.5827    1.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413    3.0916    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650    3.6748   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888    2.0383   -0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.4737   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -0.1796   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -1.4810   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.1553   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.2332    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    0.1590    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.5308    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    0.9048    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.8155   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.0329   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067    1.6667   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920    2.0219    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -0.2161    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -0.8911    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.0924   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -2.1412   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -4.6607   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -5.8065   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -4.5703    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -2.1605    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    4.4036    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1040    3.6005    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2803    4.1742   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  3 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38  2  1  0
 22  4  1  0
 29 24  1  0
 38 31  2  0
 29  4  1  0
 21  6  1  0
 18 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  9 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  6
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 34 58  1  0
 36 59  1  0
 36 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂N₈O₄

Average Mass

510.5140 Da

Monoisotopic Mass

510.17640 Da

IUPAC Name

(1R,4Z,7S,9S)-9-(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)-4-[(4-hydroxyphenyl)methylidene]-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

(1R,4Z,7S,9S)-9-(2-amino-9-methyl-6-oxo-1H-purin-8-yl)-4-[(4-hydroxyphenyl)methylidene]-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

CN1C2=C(N=C1[C@]13C[C@@H]4N([C@H]1NC1=CC=CC=C31)C(=O)\C(NC4=O)=C\C1=CC=C(O)C=C1)C(=O)NC(N)=N2

InChI Identifier

InChI=1S/C26H22N8O4/c1-33-19-18(21(37)32-25(27)31-19)30-23(33)26-11-17-20(36)28-16(10-12-6-8-13(35)9-7-12)22(38)34(17)24(26)29-15-5-3-2-4-14(15)26/h2-10,17,24,29,35H,11H2,1H3,(H,28,36)(H3,27,31,32,37)/b16-10-/t17-,24+,26+/m0/s1

InChI Key

SXZONORJYYEBHG-FQACVAMJSA-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	31407584

Chemical Taxonomy

Classification

Not classified

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	1.84	ALOGPS
logP	0.57	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	149.31 m³·mol⁻¹	ChemAxon
Polarizability	53.38 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026825

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi J, Xu X, Zhao EJ, Zhang B, Li W, Zhao Y, Jiao RH, Tan RX, Ge HM: Genome Mining and Enzymatic Total Biosynthesis of Purincyclamide. Org Lett. 2019 Sep 6;21(17):6825-6829. doi: 10.1021/acs.orglett.9b02461. Epub 2019 Aug 13. [PubMed:31407584 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Purincyclamide (NP0020345)

MOL for NP0020345 (Purincyclamide)

3D MOL for NP0020345 (Purincyclamide)

3D SDF for NP0020345 (Purincyclamide)

3D-SDF for NP0020345 (Purincyclamide)

PDB for NP0020345 (Purincyclamide)

3D PDB for NP0020345 (Purincyclamide)

SMILES for NP0020345 (Purincyclamide)

INCHI for NP0020345 (Purincyclamide)

Structure for NP0020345 (Purincyclamide)

3D Structure for NP0020345 (Purincyclamide)