Molecule ID: 134160386

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

Description: The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.

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

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

InChI: InChI=1S/C18H32N2O27S4/c21-1-3-7(22)8(23)6(20-49(32,33)34)17(43-3)45-12-10(25)13(47-51(38,39)40)18(46-14(12)15(26)27)44-11-4(2-41-50(35,36)37)42-16(28)5(9(11)24)19-48(29,30)31/h3-14,16-25,28H,1-2H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 513.0 Ų
- LogP: -8.5