(1S,2R,3R)-1-{5-[(2S,3R)-2,3,4-trihydroxybutyl](2,3,5,6-13C4)pyrazin-2-yl}butane-1,2,3,4-tetrol

• ChemBase编号: 165951
• 分子式: C12H20N2O7
• 平均质量: 308.26701935
• 单一同位素质量: 308.14047034
• SMILES: [13c]1(n[13cH][13c](n[13cH]1)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H]([C@@H](CO)O)O
• Canonical SMILES: OC[C@H]([C@H](C[13c]1n[13cH][13c](n[13cH]1)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11+,12+/m0/s1/i2+1,3+1,6+1,7+1
• InChIKey: FBDICDJCXVZLIP-ORHSJBJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R)-1-{5-[(2S,3R)-2,3,4-trihydroxybutyl](2,3,5,6-^1^3C₄)pyrazin-2-yl}butane-1,2,3,4-tetrol
• IUPAC传统名: (1S,2R,3R)-1-{5-[(2S,3R)-2,3,4-trihydroxybutyl](2,3,5,6-^1^3C₄)pyrazin-2-yl}butane-1,2,3,4-tetrol
• 别名: (1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl]-1,2,3,4-butanetetrol-13C4; 2-(D-arabino-Tetrahydroxybutyl)-5-(D-erythro-2,3,4-trihydroxybutyl)pyrazine-13C4; NSC 270912-13C4; 2,5-Deoxyfructosazine-13C4

登记号

• PubChem SID: 162260084
• PubChem CID: 71315474

理论计算性质

• Acid pKa: 12.293576
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -4.596331
• LogD (pH = 7.4): -4.596333
• Log P: -4.596328
• 摩尔折射率: 68.9186 cm^3
• 极化性: 27.784863 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: Beige to Light Yellow Solid
• 熔点: 160-165°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D235812

Labelled 2,5-Deoxyfructosazine. Contained in tobacco flavor additives.

参考文献

• Sumoto, K., et al.: Chem. Pharm. Bull., 39, 792 (1991)
• Shimamura, T., et al.: Biosci., Biotechnol., Biochem., 67, 295 (1991)