3-methyl-1-[5-oxo(1,1,2,2,3,3-2H6)hexyl]-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 177000
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(=O)n(c(=O)n(c2c1n(cn2)CCC)C)CCCCC(=O)C
• Canonical SMILES: CCCn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2C
• InChI: InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
• InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[5-oxo(1,1,2,2,3,3-^2H₆)hexyl]-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3-methyl-1-[5-oxo(1,1,2,2,3,3-^2H₆)hexyl]-7-propylpurine-2,6-dione
• 别名: 3,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6-dione-d6; HWA-285-d6; Albert-285-d6; HOE-285-d6; Hextol-d6; Karsivan-d6; Propentofylline-d6

登记号

• PubChem SID: 164232910
• PubChem CID: 46782790

理论计算性质

• Acid pKa: 19.642868
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.111536
• LogD (pH = 7.4): 1.1115361
• Log P: 1.1115361
• 摩尔折射率: 82.7949 cm^3
• 极化性: 30.775583 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White Solid
• 熔点: 64-66°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P768702

Labelled Propentofylline (P768700). A c-AMP phosphodiesterase inhibitor. A nerve growth factor stimulator. An adenosine transport inhibitor. A non-selective adenosine receptor antagonist. Nootropic.

参考文献

• Nitta, et al.: Behav. Brain Res., 83, 201 (1997)
• Si, et al.: Brain Res., 812, 97 (1997)
• Peralta, et al.: Hepatology, 29, 126 (1999)