NP-MRD: Showing NP-Card for dIDP (NP0087062)

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Record Information

Version

2.0

Created at

2022-05-11 16:38:53 UTC

Updated at

2022-05-11 16:38:53 UTC

NP-MRD ID

NP0087062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dIDP

Description

DIDP belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. DIDP is a moderately basic compound (based on its pKa). DIDP exists in all living organisms, ranging from bacteria to humans. dIDP is found in Apis cerana. A deoxyinosine phosphate compound having a diphosphate group at the 5'-position.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
   -3.6889   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614   -0.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -7.3288    1.4024   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    1.2628   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.8955    0.7091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    1.7678    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    1.0183    1.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    0.3589   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.4990   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474   -0.2414   -1.9095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -0.8019   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -0.4342   -0.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.7921   -0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2056   -1.8196   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.6963   -0.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3555   -2.6998    0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -0.3606    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3570    0.4443   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -0.2325    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    0.5727   -0.0082 P   0  0  2  0  0  5  0  0  0  0  0  0
    3.6079    1.8623   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.4457   -0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.9600    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    0.8254    1.0185 P   0  0  1  0  0  5  0  0  0  0  0  0
    7.2287    0.7431    2.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975   -0.5924    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    2.1171    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.2553   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549    2.2734    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    0.9117    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.4409   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -1.2454    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -1.4792   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -2.8336   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.7592   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -2.3403    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -0.4489    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.4299    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    0.6053   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -1.1258   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527   -1.3694    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    2.9537    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 26  1  0
 26 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 20  1  0
 18 19  2  0
 18 21  1  0
 22 21  1  1
 22 24  1  0
 22 25  1  0
 22 23  2  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 15 13  1  0
  6 10  1  0
  2  7  1  0
 14 34  1  0
 13 33  1  6
 12 31  1  0
 12 32  1  0
 11 30  1  1
 15 35  1  1
 16 36  1  0
 16 37  1  0
 20 38  1  0
 24 39  1  0
 25 40  1  0
  9 29  1  0
  5 28  1  0
  4 27  1  0
M  END


  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
   -3.6889   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614   -0.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0087062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
BKUSIKGSPSFQAC-RRKCRQDMSA-N

> <FORMULA>
C10H14N4O10P2

> <MOLECULAR_WEIGHT>
412.1865

> <EXACT_MASS>
412.018515712

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01061256029938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.696428514121602

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3256418416911413

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286544433691713

> <JCHEM_PKA_STRONGEST_BASIC>
2.66643634216534

> <JCHEM_POLAR_SURFACE_AREA>
202.03000000000003

> <JCHEM_REFRACTIVITY>
81.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyinosine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.886  -4.929   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.030  -3.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.537  -4.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.307  -2.885   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.276  -1.741   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.869  -2.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.536  -1.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.202  -2.367   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -3.868  -1.597   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -4.638  -0.263   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.098  -2.931   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.535  -0.827   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -1.201  -1.597   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0       0.133  -2.367   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.431  -0.263   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.971  -2.931   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0     -11.838  -2.724   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -12.608  -1.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -14.115  -1.711   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -14.276  -3.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.869  -3.869   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -12.708  -5.400   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -13.954  -6.305   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -15.361  -5.679   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -15.522  -4.148   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.928  -3.521   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
2'-Deoxyinosine 5'-diphosphate	ChEBI
2'-Deoxyinosine-5'-diphosphate	Kegg
2'-Deoxyinosine 5'-diphosphoric acid	Generator
2'-Deoxyinosine-5'-diphosphoric acid	Generator
DIDP	ChEBI

Chemical Formula

C₁₀H₁₄N₄O₁₀P₂

Average Mass

412.1865 Da

Monoisotopic Mass

412.01852 Da

IUPAC Name

{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

Traditional Name

2'-deoxyinosine

CAS Registry Number

Not Available

SMILES

O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

BKUSIKGSPSFQAC-RRKCRQDMSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Apis cerana	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside diphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside diphosphate
6-oxopurine
Hypoxanthine
Organic pyrophosphate
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Azole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Imidazole
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

deoxyinosine phosphate (CHEBI:28823 )
purine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:28823 )

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	ALOGPS
logP	-2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.13 m³·mol⁻¹	ChemAxon
Polarizability	33.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon