Molecule ID: 164628

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

Description: The molecule is a thymidine phosphate having a diphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a thymidine phosphate. It is a conjugate acid of a dTDP(3-).

SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O

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

InChI: InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: -3.9