N-[2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 131523
• Molecular Formular: C8H16N2O5
• Molecular Mass: 220.22304
• Monoisotopic Mass: 220.10592162
• SMILES: CC(=O)NC1C(C(C(OC1N)CO)O)O
• Canonical SMILES: OCC1OC(N)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)
• InChIKey: MCGXOCXFFNKASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• Synonyms: N-Acetyl-D-glucosylamine; 2-Acetamido-1-amino-1,2-dideoxy-β-D-glucopyranose

Database IDs

• CAS Number: 4229-38-3
• MDL Number: MFCD00057751
• PubChem SID: 162225801
• PubChem CID: 897

CALCULATED PROPERTIES

• Acid pKa: 12.507108
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.792502
• LogD (pH = 7.4): -3.4623196
• Log P: -3.3274562
• Molar Refractivity: 48.6822 cm^3
• Polarizability: 20.21645 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C