3-(3-fluoropropyl)-8-(3-oxo-cyclopent-1-enyl)-1-propylxanthine | 1187960-51-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 3-(3-fluoropropyl)-8-(3-oxo-cyclopent-1-enyl)-1-propylxanthine
• 英文别名: 1-propyl-3-(3-fluoropropyl)-8-(3-oxo-cyclopent-1-enyl)xanthine；3-(3-fluoropropyl)-8-(3-oxocyclopenten-1-yl)-1-propyl-7H-purine-2,6-dione
• CAS: 1187960-51-5
• 化学式: C₁₆H₁₉FN₄O₃
• 分子量: 334.35
• InChiKey: KARAGKNGKFFAPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  86.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-propyl-3-(3-fluoropropyl)-7-Pom-8-(3-oxo-cyclopent-1-enyl)xanthine 在 甲醇 、 氨 作用下， 反应 12.0h， 以79%的产率得到3-(3-fluoropropyl)-8-(3-oxo-cyclopent-1-enyl)-1-propylxanthine
  参考文献：
  名称：

  Synthesis of the Main Metabolite in Human Blood of the A₁ Adenosine Receptor Ligand [¹⁸F]CPFPX

  摘要：

  In human blood, the PET radiotracer [F-18]CPFPX (1) is metabolized to numerous metabolites, one (M1) being the most prominent in plasma 30 min p.i. Because the mass of injected tracer is <= 5 nmol, concentrations in plasma are too low to analyze. Human liver microsomes generate main metabolites having HPLC retention times identical to those in plasma. HPLC-MS tentatively identified M1 as 2. Synthesis of 2 and identical HPLC-MS spectra of 2 and M1 confirmed that assignment.

  DOI：

  10.1021/ol900169f

文献信息

• Synthesis of the Main Metabolite in Human Blood of the A₁ Adenosine Receptor Ligand [¹⁸F]CPFPX
  作者：Marcus H. Holschbach、Dirk Bier、Walter Wutz、Sabine Willbold、Ray A. Olsson

  DOI：10.1021/ol900169f

  日期：2009.10.1

  In human blood, the PET radiotracer [F-18]CPFPX (1) is metabolized to numerous metabolites, one (M1) being the most prominent in plasma 30 min p.i. Because the mass of injected tracer is <= 5 nmol, concentrations in plasma are too low to analyze. Human liver microsomes generate main metabolites having HPLC retention times identical to those in plasma. HPLC-MS tentatively identified M1 as 2. Synthesis of 2 and identical HPLC-MS spectra of 2 and M1 confirmed that assignment.