NP-MRD: Showing NP-Card for 2'-Deoxyinosine triphosphate (NP0087063)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 16:38:55 UTC

Updated at

2022-05-11 16:38:55 UTC

NP-MRD ID

NP0087063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-Deoxyinosine triphosphate

Description

2'-Deoxyinosine triphosphate, also known as DITP, belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. 2'-Deoxyinosine triphosphate is a moderately basic compound (based on its pKa). A deoxyinosine phosphate compound having a triphosphate group at the 5'-position. 2'-Deoxyinosine triphosphate was first documented in 2001 (PMID: 11278832). 2'-Deoxyinosine triphosphate exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219452D          

 30 32  0  0  1  0            999 V2000
   20.8905  -13.6626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1901  -12.2654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4895  -10.8682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585  -16.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2970  -15.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1441  -14.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6369  -12.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6756  -13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054  -13.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -20.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431  -11.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5779  -11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8021  -12.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2746  -10.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2359  -10.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045  -11.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -17.9639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -19.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -17.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -19.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6288  -16.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8422  -17.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8446  -15.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6273  -16.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910  -15.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -18.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -19.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -19.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 21  5  1  1  0  0  0
  6 25  1  0  0  0  0
 10 29  2  0  0  0  0
 22 17  1  6  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -8.2277   -1.1736    0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346   -1.3326   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580   -2.5091   -0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -2.7290   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -1.6402   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288   -0.4153   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003   -0.1954   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652    1.1023    0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    1.7023   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.7666   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370    1.0097   -0.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3366    0.1098    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    0.4106    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5705    1.4868    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    0.7290   -0.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4612    0.0984   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.2783    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.4855    0.2917 P   0  0  1  0  0  5  0  0  0  0  0  0
    2.5483    1.8992   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    0.8967    2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.2987   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    0.6449    0.4740 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.8644    1.2350    1.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.9399   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -0.2894    0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224   -1.3540   -0.4968 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.7150   -1.7017   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -2.7904    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -0.6128   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.7433   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -3.6912   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -1.7870   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541    2.7933    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.0392    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    0.4774    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.9389    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.4474    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    2.3727    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.9010   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -0.8541   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.7588   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.0988    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558    2.5604   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -3.5782   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8924    0.3557   -1.6100 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 30  1  0
 30 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  6
 22 24  1  0
 22 23  2  0
 22 25  1  0
 26 25  1  1
 26 28  1  0
 26 29  1  0
 26 27  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 38  1  0
 13 37  1  1
 12 35  1  0
 12 36  1  0
 11 34  1  1
 15 39  1  1
 16 40  1  0
 16 41  1  0
 20 42  1  0
 24 43  1  0
 28 44  1  0
 29 45  1  0
  9 33  1  0
  5 32  1  0
  4 31  1  0
M  END


  Mrv0541 02231219452D          

 30 32  0  0  1  0            999 V2000
   20.8905  -13.6626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1901  -12.2654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4895  -10.8682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585  -16.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2970  -15.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1441  -14.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6369  -12.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6756  -13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054  -13.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -20.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431  -11.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5779  -11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8021  -12.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2746  -10.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2359  -10.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045  -11.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -17.9639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -19.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -17.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -19.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6288  -16.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8422  -17.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8446  -15.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6273  -16.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910  -15.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -18.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -19.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -19.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 21  5  1  1  0  0  0
  6 25  1  0  0  0  0
 10 29  2  0  0  0  0
 22 17  1  6  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087063

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
UFJPAQSLHAGEBL-RRKCRQDMSA-N

> <FORMULA>
C10H15N4O13P3

> <MOLECULAR_WEIGHT>
492.1664

> <EXACT_MASS>
491.984846122

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03238818872843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-3.8224057695977476

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.320492541990632

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8893008689967639

> <JCHEM_PKA_STRONGEST_BASIC>
2.8488337366654934

> <JCHEM_POLAR_SURFACE_AREA>
248.55999999999995

> <JCHEM_REFRACTIVITY>
92.00640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

> <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  P   UNK     0      38.996 -25.504   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      39.555 -22.895   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      40.114 -20.287   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      38.003 -30.821   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      41.621 -29.152   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.469 -26.969   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      38.522 -24.038   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      40.461 -25.030   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.530 -25.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.636 -37.852   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      40.587 -21.753   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      38.412 -21.863   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.697 -23.928   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      41.579 -19.814   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      39.640 -18.822   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      38.648 -20.761   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      38.427 -33.533   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      38.427 -36.011   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      35.636 -33.232   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      34.303 -35.542   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      40.374 -30.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.905 -32.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.910 -29.577   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.371 -31.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.437 -28.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.970 -34.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.326 -34.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.970 -35.542   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.636 -36.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.303 -34.002   0.000  0.00  0.00           C+0
CONECT    1    6    7    8    9                                             
CONECT    2    7   11   12   13                                             
CONECT    3   11   14   15   16                                             
CONECT    4   22   23                                                       
CONECT    5   21                                                            
CONECT    6    1   25                                                       
CONECT    7    1    2                                                       
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10   29                                                            
CONECT   11    2    3                                                       
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17   22   26   27                                                  
CONECT   18   27   28                                                       
CONECT   19   26   30                                                       
CONECT   20   29   30                                                       
CONECT   21    5   23   24                                                  
CONECT   22    4   17   24                                                  
CONECT   23    4   21   25                                                  
CONECT   24   21   22                                                       
CONECT   25    6   23                                                       
CONECT   26   17   19   28                                                  
CONECT   27   17   18                                                       
CONECT   28   18   26   29                                                  
CONECT   29   10   20   28                                                  
CONECT   30   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
2'-Deoxyinosine 5'-triphosphate	ChEBI
2'-Deoxyinosine-5'-triphosphate	ChEBI
Deoxyinosine 5'-triphosphate	ChEBI
2'-Deoxyinosine 5'-triphosphoric acid	Generator
2'-Deoxyinosine-5'-triphosphoric acid	Generator
Deoxyinosine 5'-triphosphoric acid	Generator
2'-Deoxyinosine triphosphoric acid	Generator
2'-Deoxy-inosine 5'-(tetrahydrogen triphosphate)	HMDB
2'-Ditp	HMDB
Deoxyinosine triphosphate	HMDB
DITP	HMDB
2'-Deoxyinosine triphosphate, trisodium salt	HMDB
2'-Deoxyinosine triphosphate	MeSH

Chemical Formula

C₁₀H₁₅N₄O₁₃P₃

Average Mass

492.1664 Da

Monoisotopic Mass

491.98485 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

UFJPAQSLHAGEBL-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
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 triphosphates. These are purine nucleotides with triphosphate 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 triphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

deoxyinosine phosphate (CHEBI:28807 )
purine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:28807 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.26	ALOGPS
logP	-3.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	2.85	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	248.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.01 m³·mol⁻¹	ChemAxon
Polarizability	36.03 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

HMDB0003537

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023190

KNApSAcK ID

Not Available

Chemspider ID

129052

KEGG Compound ID

C01345

BioCyc ID

Not Available

BiGG ID

37399

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146302

PDB ID

Not Available

ChEBI ID

28807

Good Scents ID

Not Available

References

General References

Lin S, McLennan AG, Ying K, Wang Z, Gu S, Jin H, Wu C, Liu W, Yuan Y, Tang R, Xie Y, Mao Y: Cloning, expression, and characterization of a human inosine triphosphate pyrophosphatase encoded by the itpa gene. J Biol Chem. 2001 Jun 1;276(22):18695-701. Epub 2001 Mar 13. [PubMed:11278832 ]

Showing NP-Card for 2'-Deoxyinosine triphosphate (NP0087063)

MOL for NP0087063 (2'-Deoxyinosine triphosphate)

3D MOL for NP0087063 (2'-Deoxyinosine triphosphate)

3D SDF for NP0087063 (2'-Deoxyinosine triphosphate)

3D-SDF for NP0087063 (2'-Deoxyinosine triphosphate)

PDB for NP0087063 (2'-Deoxyinosine triphosphate)

3D PDB for NP0087063 (2'-Deoxyinosine triphosphate)

SMILES for NP0087063 (2'-Deoxyinosine triphosphate)

INCHI for NP0087063 (2'-Deoxyinosine triphosphate)

Structure for NP0087063 (2'-Deoxyinosine triphosphate)

3D Structure for NP0087063 (2'-Deoxyinosine triphosphate)