Molecule ID: 53477582

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

Description: The molecule is a three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages.

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

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

InChI: InChI=1S/C18H32N2O30S5/c21-7-3(1-43-53(34,35)36)46-17(6(8(7)22)20-52(31,32)33)48-12-10(24)13(50-55(40,41)42)18(49-14(12)15(25)26)47-11-4(2-44-54(37,38)39)45-16(27)5(9(11)23)19-51(28,29)30/h3-14,16-24,27H,1-2H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16?,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 550.0 Ų
- LogP: -9.7