bis((3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-aminium) sulfate

• ChemBase ID: 104003
• Molecular Formular: C12H28N2O14S
• Molecular Mass: 456.42072
• Monoisotopic Mass: 456.12612459
• SMILES: O=S(=O)([O-])[O-].O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1[NH3+])CO.O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1[NH3+])CO
• Canonical SMILES: [O-]S(=O)(=O)[O-].OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)[NH3+].OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]
• InChI: InChI=1S/2C6H13NO5.H2O4S/c2*7-3-5(10)4(9)2(1-8)12-6(3)11;1-5(2,3)4/h2*2-6,8-11H,1,7H2;(H2,1,2,3,4)/t2*2-,3-,4-,5-,6?;/m11./s1
• InChIKey: CVCQAQVBOPNTFI-AAONGDSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-aminium) sulfate
• IUPAC Traditional name: bis(D-glucosamine) sulfate
• Synonyms: D-GLUCOSAMINE SULFATE

Database IDs

• CAS Number: 29031-19-4
• EC Number: 249-379-6
• PubChem SID: 162091573
• PubChem CID: 71299702

CALCULATED PROPERTIES

• Acid pKa: 11.726975
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.5965767
• LogD (pH = 7.4): -3.9292529
• Log P: -3.039421
• Molar Refractivity: 48.8737 cm^3
• Polarizability: 15.922577 Å^3
• Polar Surface Area: 117.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02153928

Crystalline