2-(3'-bromo-4'-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid | 1189791-44-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-(3'-bromo-4'-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
• 英文别名: 2-(3-Bromo-4-Methoxybenzyl)-5,6-Dihydroxypyrimidine-4-Carboxylic Acid；2-[(3-bromo-4-methoxyphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
• CAS: 1189791-44-3
• 化学式: C₁₃H₁₁BrN₂O₅
• 分子量: 355.145
• InChiKey: LQQYBZYFFRDXNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  108
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  methyl 2-[(3-bromo-4-methoxyphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate 在 水 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 以14 mg的产率得到2-(3'-bromo-4'-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
  参考文献：
  名称：

  RNase H Active Site Inhibitors of Human Immunodeficiency Virus Type 1 Reverse Transcriptase: Design, Biochemical Activity, and Structural Information

  摘要：

  Pyrimidinol carboxylic acids were designed as inhibitors of HIV-1 RNase H function. These molecules can coordinate to two divalent metal ions in the RNase H active site. Inhibition of enzymatic activity was measured in a biochemical assay, but no antiviral effect was observed. Binding wits demonstrated via a solid state structure of the isolated p15-Ec domain of HIV-1 RT showing inhibitor and two Mn(II) ions bound to the RNase H active site.

  DOI：

  10.1021/jm900597q