Molecule ID: 49792000

IUPAC Name: (2S,3S,4S,5R)-6-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is an organosulfate oxoanion, an organic sulfamate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine.

SMILES: O=C([O-])[C@H]1OC(O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]

InChI: InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1

Molecular Properties:
- Polar Surface Area: 321.0 Ų
- LogP: -5.1