Molecule ID: 70678620

IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetamido-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an N-acetylneuraminic acid that is N-acetyl-alpha-neuraminic acid in which the 9-hydroxy group has been replaced by an acetamido group. It has a role as an epitope. It derives from a N-acetylneuraminic acid.

SMILES: CC(O)=NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O

SELFIES: [C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O]

InChI: InChI=1S/C13H22N2O9/c1-5(16)14-4-8(19)10(20)11-9(15-6(2)17)7(18)3-13(23,24-11)12(21)22/h7-11,18-20,23H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,21,22)/t7-,8+,9+,10+,11+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: -3.5