| 1591741-68-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并吡嗪类
• CAS: 1591741-68-2
• 化学式: C₁₉H₂₈BrN₅O₅
• 分子量: 486.366
• InChiKey: OADXDLVOAJFAFU-UHFFFAOYSA-N

物化性质

• 密度：
  1.38±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  108.15
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 三乙基硅烷 、 正丁基锂 、 三氟化硼乙醚 、 三溴化硼 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 乙腈 为溶剂， 反应 2.75h， 生成 2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-1H-imidazo[2,1-f][1,2,4]triazin-4-one
  参考文献：
  名称：

  Discovery and Synthesis of C-Nucleosides as Potential New Anti-HCV Agents

  摘要：

  Nucleoside analogues have long been recognized as prospects for the discovery of direct acting antivirals (DAM) to treat hepatitis C virus because they have generally exhibited cross-genotype activity and a high barrier to resistance. C-Nucleosides have the potential for improved metabolism and pharmacokinetic properties over their N-nucleoside counterparts due to the presence of a strong carbon carbon glycosidic bond and a non-natural heterocyclic base. Three 2'CMe-C-adenosine analogues and two 2'CMe-guanosine analogues were synthesized and evaluated for their these analogues were found to inhibit the NS5B polymerase, and pharmacokinetic properties demonstrating the potential of this drug anti-HCV efficacy. The nucleotide triphosphates of four of adenosine analogue 1 was discovered to have excellent class.

  DOI：

  10.1021/ml500077j
• 作为产物：
  描述：

  2-Amino-3H,4H-imidazo[2,1-f][1,2,4]triazin-4-one 在 4-二甲氨基吡啶 、 N-溴代丁二酰亚胺(NBS) 、 三乙胺 作用下， 以 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 191.0h， 生成
  参考文献：
  名称：

  Discovery and Synthesis of C-Nucleosides as Potential New Anti-HCV Agents

  摘要：

  Nucleoside analogues have long been recognized as prospects for the discovery of direct acting antivirals (DAM) to treat hepatitis C virus because they have generally exhibited cross-genotype activity and a high barrier to resistance. C-Nucleosides have the potential for improved metabolism and pharmacokinetic properties over their N-nucleoside counterparts due to the presence of a strong carbon carbon glycosidic bond and a non-natural heterocyclic base. Three 2'CMe-C-adenosine analogues and two 2'CMe-guanosine analogues were synthesized and evaluated for their these analogues were found to inhibit the NS5B polymerase, and pharmacokinetic properties demonstrating the potential of this drug anti-HCV efficacy. The nucleotide triphosphates of four of adenosine analogue 1 was discovered to have excellent class.

  DOI：

  10.1021/ml500077j