N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide

• ChemBase ID: 158905
• Molecular Formular: C8H15NO6
• Molecular Mass: 221.2078
• Monoisotopic Mass: 221.08993721
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1CO)O)O)NC(=O)C)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1O)NC(=O)C)O
• InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-6(12)4(2-10)15-8(14)7(5)13/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
• InChIKey: VXUMVOQGKNZDNY-ZTVVOAFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
• Synonyms: N-Acetyl-kanosamine; 3-Acetamido-3-deoxy-D-glucopyranose; 3-Acetamido-3-deoxy-D-glucose

Database IDs

• CAS Number: 14086-88-5
• PubChem SID: 162253040
• PubChem CID: 9920864

CALCULATED PROPERTIES

• Acid pKa: 11.349203
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2205756
• LogD (pH = 7.4): -3.220623
• Log P: -3.2205744
• Molar Refractivity: 47.0247 cm^3
• Polarizability: 19.398714 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 204-205°C dec.

Safety Information

• Storage Condition: -20°C Freezer