Molecule ID: 86310902

IUPAC Name: [[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

Description: The molecule is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP.

SMILES: Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O2)c(=O)nc1[O-]

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

InChI: InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/p-4/t7-,8+/m0/s1

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: -5.3