Molecule ID: 129320300

IUPAC Name: (2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonatooxyoxan-4-yl]oxypropanoate

Description: The molecule is an organophosphate oxoanion that is the trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetyl-alpha-D-muramate 1-phosphate. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It derives from a N-acetylmuramate. It is a conjugate base of a N-acetyl-alpha-D-muramic acid 1-phosphate.

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

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

InChI: InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: -2.7