Molecule ID: 86289132

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

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernitrose.

SMILES: CO[C@H]1[C@H](C)O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O)C[C@]1(C)[N+](=O)[O-]

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

InChI: InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 251.0 Ų
- LogP: -2.8