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

• ChemBase ID: 128498
• Molecular Formular: C8H15NO6
• Molecular Mass: 221.2078
• Monoisotopic Mass: 221.08993721
• SMILES: O[C@H]1C(CO)O[C@H](O)[C@@H](NC(=O)C)[C@@H]1O
• Canonical SMILES: OCC1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4?,5-,6-,7-,8-/m0/s1
• InChIKey: OVRNDRQMDRJTHS-DJLPIQJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-acetylgalactosamine
• Synonyms: GalNAc; 2-Acetamido-2-deoxy-D-galactose; N-Acetylchondrosamine; 2-Acetamido-2-deoxy-D-galactopyranose; N-Acetyl-D-galactosamine; N-Acetylgalactosamine

Database IDs

• CAS Number: 31022-50-1
• PubChem SID: 162222805
• PubChem CID: 84265; 57455154
• CHEBI ID: 40356
• Chemspider ID: 76020
• Wikipedia Title: N-Acetylgalactosamine

CALCULATED PROPERTIES

• Acid pKa: 11.60413
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2205749
• LogD (pH = 7.4): -3.2206008
• 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

• Melting Point: 172–173 °C

Safety Information

• Safety Statements: S24/25