Molecule ID: 91861096

IUPAC Name: (2S,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide, a member of sulfamic acids, an oligosaccharide sulfate, a monocarboxylic acid and an enol.

SMILES: O=C(O)C1=C(O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@H](O)O[C@@H]2CO)O1

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

InChI: InChI=1S/C12H19NO17S2/c14-1-2-7(4(15)3(11(20)27-2)13-31(21,22)23)28-12-9(30-32(24,25)26)6(17)5(16)8(29-12)10(18)19/h2-4,6-7,9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,6+,7-,9-,11-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 313.0 Ų
- LogP: -5.0