Molecule ID: 136093820

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

Description: The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups. It is a conjugate base of an 8-oxo-dGTP. It is a conjugate acid of an 8-oxo-dGTP(4-).

SMILES: N=c1nc([O-])c2nc([O-])n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=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][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C]

InChI: InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1

Molecular Properties:
- Polar Surface Area: 298.0 Ų
- LogP: -6.7