| 1345025-26-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• CAS: 1345025-26-4
• 化学式: C₃₁H₃₄N₅O₅P
• 分子量: 587.615
• InChiKey: SMNOLKPRFWKPJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.48
• 重原子数：
  42.0
• 可旋转键数：
  13.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  120.62
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  在 4-二甲氨基吡啶 、 lithium hydroxide monohydrate 、 N,N'-二环己基碳二亚胺 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 1.0h， 生成 dimethyl (R)-(2-hydroxy-4-(6-(((4-methoxyphenyl)diphenylmethyl)amino)-9H-purin-9-yl)butyl)phosphonate
  参考文献：
  名称：

  Synthesis of (R)- and (S)-β-hydroxyphosphonate acyclonucleosides: structural analogues of Adefovir (PMEA)

  摘要：

  A synthetic pathway to new acyclonucleoside phosphonates, as analogues of Adefovir, is described. The reduction of an acyclonucleoside beta-ketophosphonate, readily available from the nucleobase and benzyl-acrylate, afforded a mixture of (R)- and (S)-beta-hydroxyphosphonate derivatives which was resolved. The assignment of the absolute configuration was proposed on the basis of NMR studies and was supported by molecular modelling studies. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2011.08.010
• 作为产物：
  描述：

  腺嘌呤 在 吡啶 、 sodium tetrahydroborate 、 正丁基锂 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 29.0h， 生成
  参考文献：
  名称：

  Synthesis of (R)- and (S)-β-hydroxyphosphonate acyclonucleosides: structural analogues of Adefovir (PMEA)

  摘要：

  A synthetic pathway to new acyclonucleoside phosphonates, as analogues of Adefovir, is described. The reduction of an acyclonucleoside beta-ketophosphonate, readily available from the nucleobase and benzyl-acrylate, afforded a mixture of (R)- and (S)-beta-hydroxyphosphonate derivatives which was resolved. The assignment of the absolute configuration was proposed on the basis of NMR studies and was supported by molecular modelling studies. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2011.08.010