Molecule ID: 90659832

IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-6-(3-aminopropoxy)-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is the monosaccharide sulfate that is N-acetylated 6-O-sulfo-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a glycoside and a monosaccharide sulfate. It derives from a D-glucosamine. It is a conjugate acid of a 3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide.

SMILES: CC(O)=N[C@H]1[C@H](OCCCN)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C11H22N2O9S/c1-6(14)13-8-10(16)9(15)7(5-21-23(17,18)19)22-11(8)20-4-2-3-12/h7-11,15-16H,2-5,12H2,1H3,(H,13,14)(H,17,18,19)/t7-,8-,9-,10-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: -5.9