NP-MRD: Showing NP-Card for inosine-5'-diphosphate (NP0159642)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 17:25:55 UTC

Updated at

2022-09-02 17:25:55 UTC

NP-MRD ID

NP0159642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

inosine-5'-diphosphate

Description

IDP belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. IDP is an extremely weak basic (essentially neutral) compound (based on its pKa). inosine-5'-diphosphate is found in Mus musculus. inosine-5'-diphosphate was first documented in 1955 (PMID: 14389294). A purine ribonucleoside 5'-diphosphate having inosine as the nucleobase (PMID: 16668340) (PMID: 22673202).

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv0541 07171210552D          
 
 27 29  0  0  1  0            999 V2000
   16.3760   -9.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5858   -9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7560  -10.7482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8600   -8.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5858   -8.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8636   -9.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0792  -10.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5064  -11.5158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3760   -8.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8636   -8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528   -9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4099  -10.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6708  -11.5158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9941  -12.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528   -8.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8636   -7.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349  -10.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982  -12.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0224  -10.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982  -10.8503    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740  -10.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -9.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906  -11.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535  -10.8503    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293  -10.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535   -9.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535  -11.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.3007   -0.2798    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    0.2732    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084    1.5761    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    2.1393    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    1.3424    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    0.0346    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -0.5415    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -1.8646    0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -2.1084    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -0.9583    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.8292   -0.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5795   -1.2522    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -0.8871    0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8716   -0.7767    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.1301    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.1344   -0.2696 P   0  0  2  0  0  5  0  0  0  0  0  0
    3.4116   -1.9505   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -2.2842    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -0.3397   -0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.8354    0.2199 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1639    0.6518    1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    0.6111    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    2.3445   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.3020   -0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4214   -0.1037   -1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    0.6366   -0.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6116    1.2487   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    2.2342    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    3.1939    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -3.1327    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -1.3541   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.8250   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -1.6358    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.0746    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -1.8972    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    0.4038   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    2.3875   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.1163   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    0.5123   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    1.1487    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    2.2184   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 18  1  0
 16 17  2  0
 16 19  1  0
 19 20  1  0
 20 22  1  0
 20 23  1  0
 20 21  2  0
 13 12  1  0
 12 11  1  0
 11 26  1  0
 26 27  1  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  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
 26 24  1  0
  6 10  1  0
  2  7  1  0
 25 39  1  0
 24 38  1  6
 13 32  1  6
 14 33  1  0
 14 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 11 31  1  6
 26 40  1  1
 27 41  1  0
  9 30  1  0
  4 29  1  0
  3 28  1  0
M  END

 
  Mrv0541 07171210552D          
 
 27 29  0  0  1  0            999 V2000
   16.3760   -9.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5858   -9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7560  -10.7482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8600   -8.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5858   -8.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8636   -9.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0792  -10.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5064  -11.5158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3760   -8.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8636   -8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528   -9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4099  -10.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6708  -11.5158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9941  -12.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528   -8.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8636   -7.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349  -10.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982  -12.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0224  -10.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982  -10.8503    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740  -10.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -9.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906  -11.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535  -10.8503    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293  -10.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535   -9.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535  -11.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
JPXZQMKKFWMMGK-KQYNXXCUSA-N

> <FORMULA>
C10H14N4O11P2

> <MOLECULAR_WEIGHT>
428.1859

> <EXACT_MASS>
428.013430334

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7083715851531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-3.223376227770312

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.191515065718739

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7990741141716868

> <JCHEM_PKA_STRONGEST_BASIC>
0.5730638994401992

> <JCHEM_POLAR_SURFACE_AREA>
222.26

> <JCHEM_REFRACTIVITY>
83.07759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
IDP

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-12         0                                  
HETATM    1  N   UNK     0      30.569 -17.805   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      29.093 -17.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.411 -20.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.472 -16.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.093 -15.786   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      27.745 -18.123   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      28.148 -19.139   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      28.945 -21.496   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.569 -15.306   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      27.745 -15.017   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.419 -17.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.899 -20.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.385 -21.496   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      29.856 -22.738   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      26.419 -15.786   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      27.745 -13.642   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      25.452 -19.583   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.503 -22.759   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      24.308 -20.261   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      22.770 -20.254   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      21.231 -20.254   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.770 -18.566   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      22.756 -21.792   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      19.700 -20.254   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      18.161 -20.254   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.700 -18.566   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.700 -21.792   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
2'-Inosine-5'-diphosphate	ChEBI
Inosine 5'-diphosphate	ChEBI
Inosine 5'-pyrophosphate	ChEBI
Inosine diphosphate	ChEBI
INOSINE-5'-diphosphATE	ChEBI
2'-Inosine-5'-diphosphoric acid	Generator
Inosine 5'-diphosphoric acid	Generator
Inosine 5'-pyrophosphoric acid	Generator
Inosine diphosphoric acid	Generator
INOSINE-5'-diphosphoric acid	Generator
Diphosphate, inosine	MeSH
Riboxine	MeSH
Inosine pyrophosphate	MeSH
Pyrophosphate, inosine	MeSH
Riboxin	MeSH

Chemical Formula

C₁₀H₁₄N₄O₁₁P₂

Average Mass

428.1859 Da

Monoisotopic Mass

428.01343 Da

IUPAC Name

[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

IDP

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

InChI Identifier

InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

JPXZQMKKFWMMGK-KQYNXXCUSA-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
Mus musculus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Hydroxypyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

purine ribonucleoside 5'-diphosphate (CHEBI:17808 )
inosine phosphate (CHEBI:17808 )

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	-1.2	ALOGPS
logP	-3.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.08 m³·mol⁻¹	ChemAxon
Polarizability	33.71 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

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

Not Available

KEGG Compound ID

C00104

BioCyc ID

IDP

BiGG ID

Not Available

Wikipedia Link

IDP

METLIN ID

Not Available

PubChem Compound

6831

PDB ID

Not Available

ChEBI ID

17808

Good Scents ID

Not Available

References

General References

JOKLIK WK: The formation of nucleoside triphosphate from inosine diphosphate in yeast. Biochim Biophys Acta. 1955 Apr;16(4):610-1. doi: 10.1016/0006-3002(55)90297-3. [PubMed:14389294 ]
Vicente JA, Vale MG: Differentiation between Several Types of Phosphohydrolases in Light Microsomes of Corn Roots. Plant Physiol. 1991 Aug;96(4):1345-53. doi: 10.1104/pp.96.4.1345. [PubMed:16668340 ]
Citterio-Quentin A, Salvi JP, Boulieu R: Determination of inosine triphosphate pyrophosphatase phenotype in human red blood cells using HPLC. Ther Drug Monit. 2012 Aug;34(4):477-80. doi: 10.1097/FTD.0b013e31825c2703. [PubMed:22673202 ]
LOTUS database [Link]

Showing NP-Card for inosine-5'-diphosphate (NP0159642)

MOL for NP0159642 (inosine-5'-diphosphate)

3D MOL for NP0159642 (inosine-5'-diphosphate)

3D SDF for NP0159642 (inosine-5'-diphosphate)

3D-SDF for NP0159642 (inosine-5'-diphosphate)

PDB for NP0159642 (inosine-5'-diphosphate)

3D PDB for NP0159642 (inosine-5'-diphosphate)

SMILES for NP0159642 (inosine-5'-diphosphate)

INCHI for NP0159642 (inosine-5'-diphosphate)

Structure for NP0159642 (inosine-5'-diphosphate)

3D Structure for NP0159642 (inosine-5'-diphosphate)