Molecule ID: 131953075

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

Description: The molecule is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.

SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]1O

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

InChI: InChI=1S/C12H21NO17S2/c13-3-4(14)7(2(27-11(3)19)1-26-31(20,21)22)28-12-9(30-32(23,24)25)6(16)5(15)8(29-12)10(17)18/h2-9,11-12,14-16,19H,1,13H2,(H,17,18)(H,20,21,22)(H,23,24,25)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 316.0 Ų
- LogP: -7.8