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

• ChemBase ID: 2403
• Molecular Formular: C6H13NO5
• Molecular Mass: 179.17112
• Monoisotopic Mass: 179.07937252
• SMILES: N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)N
• InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: MSWZFWKMSRAUBD-VFUOTHLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: @2-deoxy-2-aminogalactose
• Synonyms: 2-Deoxy-2-Aminogalactose

Database IDs

• PubChem SID: 46507459; 160965854
• PubChem CID: 449462

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726975
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.5965767
• LogD (pH = 7.4): -3.9292529
• 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

ALOGPS 2.1

• Log P: -2.73
• LOG S: 0.49
• Solubility (Water): 5.51e+02 g/l

DETAILS

DrugBank - DB02678

Drug information: experimental