Molecule ID: 56927996

IUPAC Name: [(2R,3R,4S,5R,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-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 doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose.

SMILES: CC([O-])=N[C@H]1[C@@H](O)[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@@H]1O

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

InChI: InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 266.0 Ų
- LogP: -5.0