(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal; sulfuric acid

• ChemBase ID: 287173
• Molecular Formular: C6H15NO9S
• Molecular Mass: 277.2496
• Monoisotopic Mass: 277.04675207
• SMILES: O=C[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OC[C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O
• InChI: InChI=1S/C6H13NO5.H2O4S/c7-3(1-8)5(11)6(12)4(10)2-9;1-5(2,3)4/h1,3-6,9-12H,2,7H2;(H2,1,2,3,4)/t3-,4+,5+,6+;/m0./s1
• InChIKey: FGNPLIQZJCYWLE-BTVCFUMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal; sulfuric acid
• IUPAC Traditional name: sulfuric acid glucosamine sulfate
• Synonyms: (2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal sulfate

Database IDs

• CAS Number: 33508-19-9
• MDL Number: MFCD00135940
• PubChem SID: 180672704
• PubChem CID: 115046

CALCULATED PROPERTIES

• Acid pKa: 12.77282
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.044167
• LogD (pH = 7.4): -3.7850635
• Log P: -3.6752424
• Molar Refractivity: 39.0031 cm^3
• Polarizability: 16.05734 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%