Molecule ID: 86289138

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

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

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

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][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]

InChI: InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-1/t10-,11-,12+,13+,14+,15-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: -3.5