Molecule ID: 53477663

IUPAC Name: [ethoxy(hydroxy)phosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

Description: The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol.

SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@@H]1O

SELFIES: [C][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][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O]

InChI: InChI=1S/C12H21N2O14P3/c1-3-24-29(18,19)27-31(22,23)28-30(20,21)25-6-9-8(15)4-10(26-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,13,16,17)/t8-,9+,10+/m0/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: -4.1