benzyl ((((2R,3S,5R)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(2-isobutyramido-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-3-yl)oxy)carbonyl)glycinate | 1357928-21-2

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: benzyl ((((2R,3S,5R)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(2-isobutyramido-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-3-yl)oxy)carbonyl)glycinate
• CAS: 1357928-21-2
• 化学式: C₄₅H₄₆N₆O₁₀
• 分子量: 830.894
• InChiKey: MQCVHXMFZRHSEP-HKIDPNTFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.87
• 重原子数：
  61.0
• 可旋转键数：
  16.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  194.22
• 氢给体数：
  3.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  benzyl ((((2R,3S,5R)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(2-isobutyramido-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-3-yl)oxy)carbonyl)glycinate 在 二氯乙酸 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.25h， 生成 benzyl ((((2R,5R)-3-(((2-(benzyloxy)-2-oxoethyl)carbamoyl)oxy)-5-(2-isobutyramido-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)carbonyl)glycinate
  参考文献：
  名称：

  [EN] GUANINE NUCLEOTIDE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS
  [FR] COMPOSÉS DESTINÉS AU TRAITEMENT D'INFECTIONS BACTÉRIENNES

  摘要：

  公开号：

  WO2012017434A3
• 作为产物：
  描述：

  N2-异丁酰-5'-O-(4,4'-二甲氧基三苯基)-2'-脱氧鸟苷 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 benzyl ((((2R,3S,5R)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(2-isobutyramido-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-3-yl)oxy)carbonyl)glycinate
  参考文献：
  名称：

  Design, synthesis and structure–activity relationship of novel Relacin analogs as inhibitors of Rel proteins

  摘要：

  Rel proteins in bacteria synthesize the signal molecules (p)ppGpp that trigger the Stringent Response, responsible for bacterial survival. Inhibiting the activity of such enzymes prevents the Stringent Response, resulting in the inactivation of long-term bacterial survival strategies, leading to bacterial cell death. Herein, we describe a series of deoxyguanosine-based analogs of the Relacin molecule that inhibit in vitro the synthetic activity of Rel proteins from Gram positive and Gram negative bacteria, providing a deeper insight on the SAR for a better understanding of their potential interactions and inhibitory activity. Among the inhibitors evaluated, compound 2d was found to be more effective and potent than our previously reported Relacin. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.10.036