Molecule ID: 440435

IUPAC Name: (2S,3S,4S,5R)-6-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a glucosamine sulfate, a glycosylglucose derivative, a N-sulfoglucosamine and an amino disaccharide. It is a conjugate acid of a 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-).

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][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][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O][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)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1

Molecular Properties:
- Polar Surface Area: 313.0 Ų
- LogP: -5.6