1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 172352
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CCCC[C@@H](C)O
• Canonical SMILES: C[C@H](CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O
• InChI: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1
• InChIKey: NSMXQKNUPPXBRG-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: ProTec
• 别名: 3,7-Dihydro-1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-1H-purine-2,6-dione; CT 1501R; Lisophylline; ProTec; (R)-Lisofylline

登记号

• CAS号: 100324-81-0
• PubChem SID: 164228262
• PubChem CID: 501254

理论计算性质

• Acid pKa: 17.683033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20271832
• LogD (pH = 7.4): 0.2027185
• Log P: 0.2027185
• 摩尔折射率: 74.6533 cm^3
• 极化性: 27.659185 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 105-107°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - L469040

A major metabolite of Pentoxifylline. Methylxanthine that inhibits production of phosphatidic acid during the inflammatory response. Immunomodulator.

参考文献

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• Itani, S., et al.: Diabetes, 51, 2005(1996)
• Yu, C., et al.: J. Biol. Chem., 277, 50230 (1996)