7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 104867
• 分子式: C10H14N4O3
• 平均质量: 238.24316
• 单一同位素质量: 238.10659033
• SMILES: CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• Canonical SMILES: CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
• InChI: InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
• InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: proxyphylline
• 别名: 3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione; 7-(2-Hydroxypropyl)theophylline; (+/-)-Proxyphyllin; 1,3-Dimethyl-7-(2-hydroxypropyl)xanthine; Brontyl; Hydroxypropyltheophylline; Monophylline; NSC 163343; Oxypropyltheophylline; Proxiphylline; Spantin; Spasmolysin; Thean; Theoden; 7-(β-Hydroxypropyl)theophylline; 1,3-Dimethyl-7-(2-hydroxypropyl)-2,6-dioxopurine]; Proxyphyline; 7-(β-HYDROXYPROPYL)-THEOPHYLLINE; Proxyphylline

登记号

• CAS号: 603-00-9
• EC号: 210-028-7
• PubChem SID: 162091806
• PubChem CID: 4977
• ATC码: R03DA03
• CHEMBL: 37390
• 维基百科标题: Proxyphylline

理论计算性质

• Acid pKa: 15.169722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81917274
• LogD (pH = 7.4): -0.81917256
• Log P: -0.81917256
• 摩尔折射率: 60.5423 cm^3
• 极化性: 22.192265 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 129-132°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: XH5907500
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

详细说明

MP Biomedicals - 02157494

Crystalline

Toronto Research Chemicals - H952640

A metabolite of Theophylline in human plasma.

参考文献

• Young, R., et al.: J. Med. Chem., 28, 201 (1993)
• Abraham, M., et al.: J. Pharm. Sci., 83, 1085 (1993)
• Caron, G., et al.: J. Med. Chem., 48, 3269 (1993)