Molecule ID: 135871111

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

Description: The molecule is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP. It is a conjugate base of an 8-oxo-dGMP.

SMILES: N=c1nc([O-])c2nc([O-])n([C@H]3C[C@H](O)[C@@H](COP(=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][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/p-2/t3-,4+,5+/m0/s1

Molecular Properties:
- Polar Surface Area: 202.0 Ų
- LogP: -4.4