Molecule ID: 70678870

IUPAC Name: (2S)-3-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxidophosphoryl]oxy-2-azaniumylpropanoate

Description: The molecule is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine.

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

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

InChI: InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: -6.2