Molecule ID: 70678967

IUPAC Name: (2S,4S,5R,6S)-5-amino-6-[(1R,2R)-1-amino-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. It is a ketoaldonic acid derivative and an amino sugar. It derives from a beta-neuraminic acid. It is a conjugate base of a legionaminate(1+).

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

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

InChI: InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/t3-,4+,5-,6-,7+,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -5.2