Molecule ID: 135398615

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

Description: The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dITP.

SMILES: O=P([O-])([O-])OP(=O)(O)OP(=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-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][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/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)/p-4/t5-,6+,7+/m0/s1

Molecular Properties:
- Polar Surface Area: 260.0 Ų
- LogP: -5.3