N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

• ChemBase编号: 173209
• 分子式: C15H27NO10
• 平均质量: 381.37558
• 单一同位素质量: 381.16349607
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)NC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](OC)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
• InChI: InChI=1S/C15H27NO10/c1-5-9(19)11(21)12(22)15(24-5)26-13-8(16-6(2)18)14(23-3)25-7(4-17)10(13)20/h5,7-15,17,19-22H,4H2,1-3H3,(H,16,18)/t5-,7+,8+,9+,10+,11+,12-,13+,14+,15-/m0/s1
• InChIKey: CPKSWFNSVBVTDI-YTHVZAKJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• 别名: Methyl 2-(Acetylamino)-2-deoxy-3-O-(6-deoxy-α-L-galactopyranosyl)-β-D-glucopyranoside; Fuc1-α-3GlcNAc1-b-OMe; Methyl 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-β-D-glucopyranoside

登记号

• CAS号: 169151-24-0
• PubChem SID: 164229119
• PubChem CID: 5288726

理论计算性质

• Acid pKa: 11.931409
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -3.301374
• LogD (pH = 7.4): -3.3013856
• Log P: -3.3013735
• 摩尔折射率: 82.6455 cm^3
• 极化性: 34.371166 Å^3
• 极化表面积: 167.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 279-281°C (dec.)

安全信息

• 保存条件: -20°C Freezer