Molecule ID: 49791992

IUPAC Name: [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(sulfonatoamino)hexyl] sulfate

Description: The molecule is dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of a 2-N,6-O-disulfo-D-glucosamine.

SMILES: O=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-]

SELFIES: [O][=C][C@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]

InChI: InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: -4.7