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

• ChemBase ID: 177524
• Molecular Formular: C5H11NO4
• Molecular Mass: 149.14514
• Monoisotopic Mass: 149.06880784
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1)N)O)O)O
• Canonical SMILES: O[C@@H]1CO[C@H](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-YQWWZGPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5R)-2-aminooxane-3,4,5-triol
• IUPAC Traditional name: (2R,4S,5R)-2-aminooxane-3,4,5-triol
• Synonyms: 1-Amino-1-deoxy-D-ribopyranose; D-Ribopyranosylamine

Database IDs

• CAS Number: 43179-09-5
• PubChem SID: 164233434
• PubChem CID: 71752073

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: Water
• Apperance: White Crystalline Solid
• Melting Point: 142-145°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere