Molecule ID: 86289711

IUPAC Name: [(2R,3S,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

Description: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose.

SMILES: CC([O-])=N[C@@H]1C(=O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc([O-])nc2=O)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 303.0 Ų
- LogP: -6.4