Molecule ID: 70678966

IUPAC Name: (2S,4S,5R,6S)-5-azaniumyl-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate

Description: The molecule is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a legionaminic acid.

SMILES: C[C@@H](O)[C@@H]([NH3+])[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][NH3+1][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)/p+1/t3-,4+,5-,6-,7+,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -4.6