| 1553923-14-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1553923-14-0
• 化学式: C₂₃H₃₈N₇O₈P
• 分子量: 571.571
• InChiKey: MHOCOASBLXMZGY-INIZCTEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.25
• 重原子数：
  39.0
• 可旋转键数：
  14.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  202.04
• 氢给体数：
  4.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  在 N,N'-二环己基-4-吗啉脒 、 磷酸 作用下， 以 氯仿 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 2-((((2-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)ethoxy)methyl)(3-((2-(4-isobutylphenyl)propanoyl)oxy)propoxy)phosphoryl)oxy)ethyl L-valinate
  参考文献：
  名称：

  Synthesis and anti-HBV evaluation of mono l-amino acid ester, mono non-steroid anti-inflammation drug carboxylic ester derivatives of acyclonucleoside phosphonates

  摘要：

  A series of mono L-amino acid ester, mono non-steroid anti-inflammation drug (NSAID), carboxylic ester derivatives of acyclonucleoside phosphonates were prepared by using a "one pot synthesis" method and their in vitro anti-HBV activity were evaluated in HepG 2.2.15 cells. Compound 9a exhibited more potent anti-HBV activity and lower cytotoxicity than those of adefovir dipivoxil with IC50 and selective index (SI) values of 0.48 mu mol/L and 763.72, respectively. (C) 2013 Xiao-Zhong Fu and Yong-Lin Wang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.09.013
• 作为产物：
  描述：

  2-amino-6-chloro-9-[2-(phosphonomethoxy)ethyl]purine bisethyl ester 在 N,N'-二环己基-4-吗啉脒 、 三甲基溴硅烷 、 caesium carbonate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成
  参考文献：
  名称：

  Synthesis and anti-HBV evaluation of mono l-amino acid ester, mono non-steroid anti-inflammation drug carboxylic ester derivatives of acyclonucleoside phosphonates

  摘要：

  A series of mono L-amino acid ester, mono non-steroid anti-inflammation drug (NSAID), carboxylic ester derivatives of acyclonucleoside phosphonates were prepared by using a "one pot synthesis" method and their in vitro anti-HBV activity were evaluated in HepG 2.2.15 cells. Compound 9a exhibited more potent anti-HBV activity and lower cytotoxicity than those of adefovir dipivoxil with IC50 and selective index (SI) values of 0.48 mu mol/L and 763.72, respectively. (C) 2013 Xiao-Zhong Fu and Yong-Lin Wang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.09.013