Molecule ID: 49792008

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

Description: The molecule is trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4-sulfate.

SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O

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

InChI: InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1

Molecular Properties:
- Polar Surface Area: 361.0 Ų
- LogP: -7.8