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

• ChemBase ID: 112063
• Molecular Formular: C6H13NO5
• Molecular Mass: 179.17112
• Monoisotopic Mass: 179.07937252
• SMILES: O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](N)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](N)[C@@H]([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-/m1/s1
• InChIKey: WCWOEQFAYSXBRK-FPRJBGLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 1-AMINO-1-DEOXY-β-D-GALACTOSE

Database IDs

• CAS Number: 74867-91-7
• PubChem SID: 162096768
• PubChem CID: 11095207

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

DETAILS

MP Biomedicals - 05222378

MP Biomedicals Rare Chemical collection