Molecule ID: 49791986

IUPAC Name: (2S,3R,4S,5R)-3,4,5-trihydroxy-6-[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxyoxane-2-carboxylate

Description: The molecule is a nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a dTDP-D-galacturonic acid.

SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OC3O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1[O-]

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

InChI: InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1

Molecular Properties:
- Polar Surface Area: 297.0 Ų
- LogP: -4.6