(1R,2S,3R)-1-{6-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl}butane-1,2,3,4-tetrol

• ChemBase编号: 165948
• 分子式: C12H20N2O7
• 平均质量: 304.2964
• 单一同位素质量: 304.12705099
• SMILES: c1ncc(nc1C[C@@H]([C@@H](CO)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
• Canonical SMILES: OC[C@H]([C@H](Cc1cncc(n1)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11+,12+/m0/s1
• InChIKey: MBHUNOHYVYVNIP-VSSNEEPJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R)-1-{6-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl}butane-1,2,3,4-tetrol
• IUPAC传统名: (1R,2S,3R)-1-{6-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl}butane-1,2,3,4-tetrol
• 别名: (1R,2S,3R)-1-[6-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl]-1,2,3,4-butanetetrol; 2-(D-arabino-1',2',3',4'-Tetrahydroxybutyl)-6-(D-erythro-2'',3'',4''-trihydroxybutyl)pyrazine; 2,6-Deoxyfructosazine

登记号

• CAS号: 36806-15-2
• PubChem SID: 162260081
• PubChem CID: 18732279

理论计算性质

• Acid pKa: 12.28346
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -4.5963306
• LogD (pH = 7.4): -4.596333
• Log P: -4.596328
• 摩尔折射率: 68.9186 cm^3
• 极化性: 27.78488 Å^3
• 极化表面积: 167.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Brown Solid
• 熔点: 124-127°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D235800

Contained in tobacco flavor additives.

参考文献

• Tsuchida, H., et al.: Agric. Biol. Chem., 40, 921 (1976)