(2R,3S,4R,5S,6S)-5-amino-6-(benzyloxy)-2-(hydroxymethyl)oxane-3,4-diol hydrochloride

• ChemBase ID: 80016
• Molecular Formular: C13H20ClNO5
• Molecular Mass: 305.7546
• Monoisotopic Mass: 305.10300043
• SMILES: Cl.N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCc1ccccc1
• Canonical SMILES: OC[C@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)N.Cl
• InChI: InChI=1S/C13H19NO5.ClH/c14-10-12(17)11(16)9(6-15)19-13(10)18-7-8-4-2-1-3-5-8;/h1-5,9-13,15-17H,6-7,14H2;1H/t9-,10+,11-,12-,13+;/m1./s1
• InChIKey: BNYZSOMWCRHVQD-WZJFGBDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5S,6S)-5-amino-6-(benzyloxy)-2-(hydroxymethyl)oxane-3,4-diol hydrochloride
• IUPAC Traditional name: (2R,3S,4R,5S,6S)-5-amino-6-(benzyloxy)-2-(hydroxymethyl)oxane-3,4-diol hydrochloride
• Synonyms: Benzyl-3-amino-3-deoxy-alpha-D-mannopyraoside hydrochloride

Database IDs

• MDL Number: MFCD06796346
• PubChem SID: 162067136
• PubChem CID: 16756569

CALCULATED PROPERTIES

• Acid pKa: 12.901655
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.155247
• LogD (pH = 7.4): -1.4703974
• Log P: -0.6718214
• Molar Refractivity: 66.9447 cm^3
• Polarizability: 27.306385 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true