(2S,3R,4R)-2-amino-3,4,6-trihydroxyhexanal

• ChemBase ID: 102901
• Molecular Formular: C6H13NO4
• Molecular Mass: 163.17172
• Monoisotopic Mass: 163.0844579
• SMILES: C(CO)[C@H]([C@@H]([C@@H](C=O)N)O)O
• Canonical SMILES: OCC[C@H]([C@@H]([C@@H](C=O)N)O)O
• InChI: InChI=1S/C6H13NO4/c7-4(3-9)6(11)5(10)1-2-8/h3-6,8,10-11H,1-2,7H2/t4-,5-,6-/m1/s1
• InChIKey: JEDHRDQRQUAZDW-HSUXUTPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R)-2-amino-3,4,6-trihydroxyhexanal
• IUPAC Traditional name: (2S,3R,4R)-2-amino-3,4,6-trihydroxyhexanal
• Synonyms: 1-Amino-1-deoxy-D-lyxose; D-(-)-LYXOSYLAMINE

Database IDs

• CAS Number: 39840-37-4
• PubChem SID: 162089284
• PubChem CID: 45053199

CALCULATED PROPERTIES

• Acid pKa: 13.21506
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.638814
• LogD (pH = 7.4): -3.1834483
• Log P: -2.9849477
• Molar Refractivity: 37.906 cm^3
• Polarizability: 15.357326 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02105156

Crystalline