Molecule ID: 91826550

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

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-beta-L-rhamnose.

SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@@H](C)[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][Ring2][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][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C][=Branch1][C][=O][N][=C][Ring2][Ring2][C][O-1]

InChI: InChI=1S/C16H26N2O16P2/c1-5-3-18(16(25)17-13(5)24)14-11(22)9(20)7(32-14)4-30-35(26,27)34-36(28,29)33-15-12(23)10(21)8(19)6(2)31-15/h3,6-12,14-15,19-23H,4H2,1-2H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t6-,7+,8-,9+,10+,11+,12+,14+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 277.0 Ų
- LogP: -5.9