Molecule ID: 53477664

IUPAC Name: [ethoxy(hydroxy)phosphoryl] [hydroxy-[[(2S,5R)-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 3'-deoxythymidine 5'-triphosphate and ethanol. It derives from a ddTTP and an ethanol.

SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C)c(O)nc2=O)O1

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

InChI: InChI=1S/C12H21N2O13P3/c1-3-23-28(17,18)26-30(21,22)27-29(19,20)24-7-9-4-5-10(25-9)14-6-8(2)11(15)13-12(14)16/h6,9-10H,3-5,7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,13,15,16)/t9-,10+/m0/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: -4.1