(4S,5R)-2-aminooxane-3,4,5-triol

• ChemBase ID: 172463
• Molecular Formular: C5H11NO4
• Molecular Mass: 149.14514
• Monoisotopic Mass: 149.06880784
• SMILES: [C@@H]1([C@@H](C(C(OC1)N)O)O)O
• Canonical SMILES: O[C@@H]1COC(C([C@H]1O)O)N
• InChI: InChI=1S/C5H11NO4/c6-5-4(9)3(8)2(7)1-10-5/h2-5,7-9H,1,6H2/t2-,3+,4?,5?/m1/s1
• InChIKey: RQBSUMJKSOSGJJ-JAKZDEMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-2-aminooxane-3,4,5-triol
• IUPAC Traditional name: (4S,5R)-2-aminooxane-3,4,5-triol
• Synonyms: D-Lyxosylamine

Database IDs

• CAS Number: 39840-37-4
• PubChem SID: 164228373
• PubChem CID: 71749869

CALCULATED PROPERTIES

• Acid pKa: 12.521021
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.559125
• LogD (pH = 7.4): -2.8899982
• Log P: -2.409086
• Molar Refractivity: 31.6184 cm^3
• Polarizability: 13.44636 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 134-135°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer