Molecule ID: 135398613

IUPAC Name: [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

Description: The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyinosine-5'-monophosphate.

SMILES: O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)C[C@@H]1O

SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O-1][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O]

InChI: InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1

Molecular Properties:
- Polar Surface Area: 161.0 Ų
- LogP: -3.0