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

• ChemBase编号: 109276
• 分子式: C8H15NO6
• 平均质量: 221.2078
• 单一同位素质量: 221.08993721
• SMILES: O=C(N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)C
• Canonical SMILES: OC[C@H]1OC(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?/m1/s1
• InChIKey: OVRNDRQMDRJTHS-ZTVVOAFPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: ManNAc
• 别名: N-ACETYL-D-MANNOSAMINE; 2-(Acetylamino)-2-deoxy-D-mannopyranose; N-Acetylmannosamine; N-Acetyl-D-mannosamine-6-3H

登记号

• CAS号: 3615-17-6; 7772-94-3
• PubChem SID: 162094930
• PubChem CID: 439281

理论计算性质

• Acid pKa: 11.60413
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.2205749
• LogD (pH = 7.4): -3.2206008
• Log P: -3.2205744
• 摩尔折射率: 47.0247 cm^3
• 极化性: 19.398714 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Sp. Act. ~35 mCi/mmol.; White to Off-White Solid
• 熔点: 126-130°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere

详细说明

MP Biomedicals - 05210431

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - A186199

A derivative of D-Mannosamine (M167000).

参考文献

• Pukanud, P. et al.: Drug Delivery, 16, 289 (2009)