[9-(2-hydroxynonan-3-yl)purin-6-yl]azanium;chloride

• 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: [9-(2-hydroxynonan-3-yl)purin-6-yl]azanium;chloride
• 化学式: C14H24ClN5O
• 分子量: 313.82
• InChiKey: VVDXNJRUNJMYOZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.72
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  89.8
• 氢给体数：
  3
• 氢受体数：
  5

文献信息

• [EN] PROTON NMR SPECTROSCOPY FOR BIOCHEMICAL SCREENING<br/>[FR] SPECTROSCOPIE RMN DU PROTON POUR CRIBLAGE BIOCHIMIQUE
  申请人：OSI PHARMACEUTICALS LLC

  公开号：WO2013078138A1

  公开（公告）日：2013-05-30

  High-Throughput Screening (HTS) of large compound libraries is the method of choice for discovery of lead compounds for drug development. The present invention provides novel, sensitive and broadly applicable NMR screening methods in which the H8 signal of a purine-containing substrate or product, or the H6 signal of a pyrimidine-containing substrate or product, is used to monitor enzymic reactions that utilize such substrates. Experiments can be performed in real time or in an endpoint assay format using protein and substrate concentrations comparable to the ones used by other HTS techniques. Application of the NMR method to the assay of the enzymes creatine kinase and phosphodiesterase 2A is presented. The methods are applicable to any of a multitude of enzymes that utilize purine nucleoside substrates (e.g. ATP, GTP) or pyrimidine nucleoside substrates (e.g. CTP, UDP-GlcNac), including protein kinases, GTPases, and lipid kinases.