1,3-diethyl-8-phenyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 153215
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: CCn1c2c(c(=O)n(c1=O)CC)[nH]c(n2)c1ccccc1
• Canonical SMILES: CCn1c2nc([nH]c2c(=O)n(c1=O)CC)c1ccccc1
• InChI: InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: LVSWNSHUTPWCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl-8-phenyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3-diethyl-8-phenylxanthine
• 别名: 1,3-Diethyl-3,9-dihydro-8-phenyl-1H-purine-2,6-dione; 8-Phenyl-1,3-diethylxanthine; 1,3-Diethyl-8-phenylxanthine; DPX; 1,3-Diethyl-8-phenylxanthine

登记号

• CAS号: 75922-48-4
• MDL号: MFCD00043206
• PubChem SID: 162247354
• PubChem CID: 1328

理论计算性质

• Acid pKa: 7.1532016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9606999
• LogD (pH = 7.4): 1.6123754
• Log P: 1.9690645
• 摩尔折射率: 89.5333 cm^3
• 极化性: 29.935568 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; ethanol: soluble; H2O: very slightly soluble; Water (sparingly)
• 外观: Off-White to Pale Yellow Solid; white solid
• 熔点: 298-300°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... ADORA1(134)

产品相关信息

• Empirical Formula (Hill Notation): C15H16N4O2

详细说明

Sigma Aldrich - A003

Biochem/physiol Actions
A1 Adenosine receptor antagonist

Toronto Research Chemicals - D444700

A selective A1 adenosine receptor antagonist. Binding activity: IC50 (nM): A1 =135, A2 = 5300. UV lmax (log e, MeOH): 237 nm (4.35), 309 nm (4.33).

参考文献

• Proc. Natl. Acad. Sci. USA, 77, 5547 (1980)
• Proc. Natl. Acad. Sci. USA, 78, 3260 (1981)