Molecule ID: 92136123

IUPAC Name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,6R)-4-hydroxy-6-methyl-5-oxo-2H-pyran-2-yl] phosphate

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose.

SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C=C([O-])C(=O)[C@@H](C)O3)O2)c(=O)nc1[O-]

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

InChI: InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: -3.1