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

• ChemBase ID: 302229
• Molecular Formular: C8H15NO6
• Molecular Mass: 221.2078
• Monoisotopic Mass: 221.08993721
• SMILES: CC(=O)NC1[C@@H]([C@@H](C(O[C@H]1O)CO)O)O
• Canonical SMILES: OCC1O[C@@H](O)C([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-/m1/s1
• InChIKey: OVRNDRQMDRJTHS-COJRLMGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• Synonyms: N-Acetyl-D-mannosamine monohydrate; N-乙酰-D-甘露糖胺 单水合物

Database IDs

• CAS Number: 7772-94-3
• MDL Number: MFCD00149493
• Beilstein Number: 1346524

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: ca 130°C dec.
• Optical Rotation: +10.5 (c=1 in water)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%