(2S,3S,4R,5R)-4-amino-2,3,5-trihydroxyhexanal

• ChemBase ID: 128886
• Molecular Formular: C6H13NO4
• Molecular Mass: 163.17172
• Monoisotopic Mass: 163.0844579
• SMILES: C[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)N)O
• Canonical SMILES: O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O
• InChI: InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1
• InChIKey: UEHGPSGGFKLPTD-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-4-amino-2,3,5-trihydroxyhexanal
• IUPAC Traditional name: perosamine
• Synonyms: 4-Amino-4,6-dideoxy-D-mannose; Perosamine

Database IDs

• CAS Number: 31348-80-8
• PubChem SID: 162223189
• PubChem CID: 161706
• Wikipedia Title: Perosamine

CALCULATED PROPERTIES

• Acid pKa: 12.298286
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.377011
• LogD (pH = 7.4): -3.8173265
• Log P: -2.6283324
• Molar Refractivity: 37.4594 cm^3
• Polarizability: 15.357326 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true