Molecule ID: 70679255

IUPAC Name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)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 N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate N-acetyl-alpha-D-glucosaminide.

SMILES: CC([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]3COS(=O)(=O)[O-])O[C@H]2C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C20H34N2O25S3/c1-4(24)21-8-10(26)9(25)5(2-23)43-19(8)45-14-12(28)15(47-50(38,39)40)20(46-16(14)17(29)30)44-13-6(3-41-49(35,36)37)42-18(31)7(11(13)27)22-48(32,33)34/h5-16,18-20,22-23,25-28,31H,2-3H2,1H3,(H,21,24)(H,29,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-4/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,18+,19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 464.0 Ų
- LogP: -7.7