Molecule ID: 52921683

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

Description: The molecule is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid.

SMILES: CC([O-])=N[C@@H]1C(=O)[C@H](O)[C@@H](C(=O)[O-])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][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][Ring1][O][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/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 323.0 Ų
- LogP: -5.5