(3S,4S,5S)-3-amino-4,5-dihydroxyhexanal

• ChemBase ID: 126869
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: C[C@@H]([C@H]([C@H](CC=O)N)O)O
• Canonical SMILES: C[C@@H]([C@H]([C@H](CC=O)N)O)O
• InChI: InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1
• InChIKey: WPJRFCZKZXBUNI-HCWXCVPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5S)-3-amino-4,5-dihydroxyhexanal
• IUPAC Traditional name: daunosamine
• Synonyms: 3-Amino-2,3,6-trideoxy-L-lyxo-hexose; Daunosamine

Database IDs

• CAS Number: 26548-47-0
• PubChem SID: 162221196
• PubChem CID: 160128
• Wikipedia Title: Daunosamine

CALCULATED PROPERTIES

• Acid pKa: 12.420751
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.8087287
• LogD (pH = 7.4): -3.4718125
• Log P: -1.9131739
• Molar Refractivity: 36.1212 cm^3
• Polarizability: 14.673558 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true