Molecule ID: 136093829

IUPAC Name: [[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

Description: The molecule is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP.

SMILES: N=c1nc([O-])c2nc([O-])n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])O)O3)c2[nH]1

SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][Branch1][C][O-1][N][Branch2][Ring1][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][S][C][=Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][O]

InChI: InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1

Molecular Properties:
- Polar Surface Area: 251.0 Ų
- LogP: -5.6