(2R,4S,5R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 169542
• Molecular Formular: C6H13NO5
• Molecular Mass: 179.17112
• Monoisotopic Mass: 179.07937252
• SMILES: [C@H]1([C@@H](C([C@@H](OC1CO)N)O)O)O
• Canonical SMILES: OCC1O[C@@H](N)C([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2?,3-,4-,5?,6+/m0/s1
• InChIKey: WCWOEQFAYSXBRK-DLGJCNIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,4S,5R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: β-D-Galactosylamine; 1-Amino-1-deoxy-β-D-galactose; NSC 25270; β-D-Galactopyranosylamine

Database IDs

• CAS Number: 6318-23-6
• PubChem SID: 162263674
• PubChem CID: 46780414

CALCULATED PROPERTIES

• Acid pKa: 12.457829
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.9071636
• LogD (pH = 7.4): -3.3363702
• Log P: -3.039421
• Molar Refractivity: 37.5809 cm^3
• Polarizability: 15.959335 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Solid
• Melting Point: 128-133°C

Safety Information

• Storage Condition: -20°C Freezer