Molecule ID: 49852289

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

Description: The molecule is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a N-acyl-D-glucosamine 1-phosphate, an O-phosphoamino acid and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-).

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][=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)/t5-,6+,7+,8+,9+,11?/m0/s1

Molecular Properties:
- Polar Surface Area: 218.0 Ų
- LogP: -6.7