{[5-amino-2,3-dihydroxy-6-oxo-4-(sulfooxy)hexyl]oxy}sulfonic acid sodium

• ChemBase ID: 133854
• Molecular Formular: C6H13NNaO11S2
• Molecular Mass: 362.28729
• Monoisotopic Mass: 361.98277152
• SMILES: C(C(C(C(C(C=O)N)OS(=O)(=O)O)O)O)OS(=O)(=O)O.[Na]
• Canonical SMILES: O=CC(C(C(C(COS(=O)(=O)O)O)O)OS(=O)(=O)O)N.[Na]
• InChI: InChI=1S/C6H13NO11S2.Na/c7-3(1-8)6(18-20(14,15)16)5(10)4(9)2-17-19(11,12)13;/h1,3-6,9-10H,2,7H2,(H,11,12,13)(H,14,15,16)
• InChIKey: IUTPBLKEPULHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-amino-2,3-dihydroxy-6-oxo-4-(sulfooxy)hexyl]oxy}sulfonic acid sodium
• IUPAC Traditional name: [5-amino-2,3-dihydroxy-6-oxo-4-(sulfooxy)hexyl]oxysulfonic acid sodium
• Synonyms: D-Glucosamine 3,6-disulfate sodium salt

Database IDs

• CAS Number: 157297-01-3
• MDL Number: MFCD00214294
• PubChem SID: 162228131
• PubChem CID: 71308729

CALCULATED PROPERTIES

• Acid pKa: -2.491398
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -6.988891
• LogD (pH = 7.4): -7.761604
• Log P: -6.3067617
• Molar Refractivity: 58.9867 cm^3
• Polarizability: 26.0799 Å^3
• Polar Surface Area: 210.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3