NP-MRD: Showing NP-Card for [hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid (NP0193917)

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Record Information

Version

1.0

Created at

2022-09-04 11:28:51 UTC

Updated at

2022-09-04 11:28:51 UTC

NP-MRD ID

NP0193917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid

Description

5-Methyldeoxycytidine 5'-(trihydrogen diphosphate), also known as 5-methyldeoxycytidine diphosphoric acid, belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. [hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid is found in Apis cerana. Based on a literature review very few articles have been published on 5-methyldeoxycytidine 5'-(trihydrogen diphosphate).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213282D          

 25 26  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -7.1077   -1.2210   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6669   -0.3062   -0.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -0.3252   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221   -1.4726   -0.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.4929   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -2.7578   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.3664    0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -0.3882    0.5979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6796   -1.6817    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.2114    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1079   -1.5232    1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    0.2888    0.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7503    0.8934   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    0.6559    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    1.2720   -0.5112 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.0025    2.2038    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    2.2229   -1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.0896   -0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.3033    0.3217 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5942   -0.2114    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523   -1.8856    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    0.7279    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    0.5083   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    0.7903    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    0.8463   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    2.1078   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -3.4511    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -0.0995    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -2.0310   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -2.4525    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.6331   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -0.7701    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.7842    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.4080   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    1.9746   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    1.6371   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -2.5411    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.6728    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.7393    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465    2.3478    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    1.9898   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    2.9647   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  2  0
 24  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 17  1  0
 15 16  2  0
 15 18  1  0
 18 19  1  0
 19 21  1  0
 19 22  1  0
 19 20  2  0
 12 23  1  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  3 25  1  0
 23  8  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
 24 39  1  0
  8 28  1  1
  9 29  1  0
  9 30  1  0
 10 31  1  6
 11 32  1  0
 12 33  1  1
 13 34  1  0
 13 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
  6 27  1  0
  2  1  1  0
M  END


  Mrv1652309042213282D          

 25 26  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0193917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(O)=NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
SHFOWZBOBJJZAP-XLPZGREQSA-N

> <FORMULA>
C10H17N3O10P2

> <MOLECULAR_WEIGHT>
401.205

> <EXACT_MASS>
401.038917755

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.086518956653066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(2-hydroxy-4-imino-5-methyl-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
-2.0491649537163314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3014425694716674

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7094206315861422

> <JCHEM_PKA_STRONGEST_BASIC>
2.5524977986652058

> <JCHEM_POLAR_SURFACE_AREA>
202.42999999999998

> <JCHEM_REFRACTIVITY>
90.54950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy([(2R,3S,5R)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.793   0.659   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.517  -0.748   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      -4.422  -1.993   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -3.176  -2.899   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.668  -1.088   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.327  -3.239   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -4.701  -4.646   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -4.075  -6.053   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.294  -4.020   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.108  -5.273   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.468  10.435   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    9    5                                                       
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
5-Methyldeoxycytidine diphosphate	ChEBI
5-Methyldeoxycytidine diphosphoric acid	Generator
5-Methyldeoxycytidine 5'-(trihydrogen diphosphoric acid)	Generator

Chemical Formula

C₁₀H₁₇N₃O₁₀P₂

Average Mass

401.2050 Da

Monoisotopic Mass

401.03892 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(O)=NC1=N

InChI Identifier

InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

SHFOWZBOBJJZAP-XLPZGREQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

Organic pyrophosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Imidolactam
Alkyl phosphate
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:27964 )
2'-deoxycytidine phosphate (CHEBI:27964 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

389231

KEGG Compound ID

C04187

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440250

PDB ID

Not Available

ChEBI ID

27964

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid (NP0193917)

MOL for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

3D MOL for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

3D SDF for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

3D-SDF for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

PDB for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

3D PDB for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

SMILES for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

INCHI for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

Structure for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)

3D Structure for NP0193917 ([hydroxy([(2r,3s,5r)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxyphosphonic acid)