Molecule ID: 16667347

IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

Description: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of TDP-alpha-D-glucose. Major microspecies at pH 7.3. It is a nucleotide-sugar oxoanion and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a TDP-alpha-D-glucose.

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

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

InChI: InChI=1S/C16H26N2O17P2/c1-5-2-18(16(26)17-13(5)25)14-11(23)9(21)7(32-14)4-31-36(27,28)35-37(29,30)34-15-12(24)10(22)8(20)6(3-19)33-15/h2,6-12,14-15,19-24H,3-4H2,1H3,(H,27,28)(H,29,30)(H,17,25,26)/p-2/t6-,7-,8-,9-,10+,11-,12-,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 297.0 Ų
- LogP: -6.4