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

• ChemBase ID: 173264
• Molecular Formular: C7H16ClNO5
• Molecular Mass: 229.65864
• Monoisotopic Mass: 229.0717003
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)O)N)O.Cl
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)N)O.Cl
• InChI: InChI=1S/C7H15NO5.ClH/c1-12-7-6(11)4(8)5(10)3(2-9)13-7;/h3-7,9-11H,2,8H2,1H3;1H/t3-,4+,5-,6+,7+;/m1./s1
• InChIKey: UMFRURBOSLCTIW-FEFNGDHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5S,6S)-4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride
• IUPAC Traditional name: (2R,3S,4S,5S,6S)-4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride
• Synonyms: Methyl 3-Amino-3-deoxy-α-D-mannopyranoside, Hydrochloride

Database IDs

• CAS Number: 14133-35-8
• PubChem SID: 164229174
• PubChem CID: 14237066

CALCULATED PROPERTIES

• Acid pKa: 12.674862
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.246307
• LogD (pH = 7.4): -3.815339
• Log P: -2.3962946
• Molar Refractivity: 42.3321 cm^3
• Polarizability: 17.833466 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 238-240°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer