(2R,3S,4R,5R)-2,4-diamino-3,5-dihydroxyhexanal

• ChemBase ID: 126014
• Molecular Formular: C6H14N2O3
• Molecular Mass: 162.18696
• Monoisotopic Mass: 162.10044232
• SMILES: O=C[C@H](N)[C@@H](O)[C@H](N)[C@H](O)C
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@H](O)C)N)O)N
• InChI: InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1
• InChIKey: UOKKJQVOZSYEJM-JGWLITMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2,4-diamino-3,5-dihydroxyhexanal
• IUPAC Traditional name: bacillosamine
• Synonyms: 4-Deoxyneosamine C; 2,4-Diamino-2,4,6-trideoxy-D-Glucose; Bacillosamine

Database IDs

• CAS Number: 7013-45-8
• PubChem SID: 162220357
• PubChem CID: 192835
• CHEBI ID: 32538
• Chemspider ID: 167348
• Wikipedia Title: Bacillosamine

CALCULATED PROPERTIES

• Acid pKa: 13.602453
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.250247
• LogD (pH = 7.4): -4.25974
• Log P: -2.7352142
• Molar Refractivity: 39.1169 cm^3
• Polarizability: 16.202473 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R