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

• ChemBase ID: 131424
• Molecular Formular: C7H15NO5
• Molecular Mass: 193.1977
• Monoisotopic Mass: 193.09502259
• SMILES: COC1C(C(C(C(O1)CO)O)N)O
• Canonical SMILES: COC1OC(CO)C(C(C1O)N)O
• InChI: InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3
• InChIKey: GJFIBNOHCLHAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
• IUPAC Traditional name: 4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
• Synonyms: Methyl 3-amino-3-deoxy-β-D-glucopyranoside

Database IDs

• CAS Number: 14133-36-9
• MDL Number: MFCD00047530
• PubChem SID: 162225702
• PubChem CID: 314990

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

Safety Information

• German water hazard class: 3