benzyl 3-((benzyloxy)carbonyl)-17-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-13-oxo-6,9-dioxa-3,12-diazaheptadecanoate | 1009086-36-5

• 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
• 英文名称: benzyl 3-((benzyloxy)carbonyl)-17-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-13-oxo-6,9-dioxa-3,12-diazaheptadecanoate
• CAS: 1009086-36-5
• 化学式: C₃₅H₄₄N₆O₉
• 分子量: 692.769
• InChiKey: KSRYBEPNTRUODJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.14
• 重原子数：
  50.0
• 可旋转键数：
  20.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  165.22
• 氢给体数：
  1.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  benzyl 3-((benzyloxy)carbonyl)-17-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-13-oxo-6,9-dioxa-3,12-diazaheptadecanoate 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 18.0h， 以91%的产率得到(2-(2-(2-(5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)pentanamido)ethoxy)ethoxy)ethyl)glycine
  参考文献：
  名称：

  Synthesis and anti-inflammation evaluation of new C60 fulleropyrrolidines bearing biologically active xanthine

  摘要：

  We designed and prepared the new C-60 fullerene hybrids bearing a xanthine moiety as potential double-action anti-inflammatory agents, capable of simultaneous inhibition of LPS-induced NO and TNF-alpha production. The 10 mu M of fulleropyrrolidine-xanthine dyad 2a and b were effective in suppressing LPS-induced NO production by 55.1 +/- 2.1% and 58.6 +/- 2.6%, respectively, but only 2b was also effectively in suppressing LPS-induced TNF-alpha production by 34.0 +/- 2.7%. We believed that the agents synthesized herein would hold promise for future development of a new generation of potent anti-inflammatory agents. (C) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.11.004
• 作为产物：
  描述：

  5-(3,7-二甲基-2,6-二氧代嘌呤-1-基)戊酸 、 2-[2-[2-[(2-Oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethylazanium;2,2,2-trifluoroacetate 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 32.0h， 以77%的产率得到benzyl 3-((benzyloxy)carbonyl)-17-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-13-oxo-6,9-dioxa-3,12-diazaheptadecanoate
  参考文献：
  名称：

  Synthesis and anti-inflammation evaluation of new C60 fulleropyrrolidines bearing biologically active xanthine

  摘要：

  We designed and prepared the new C-60 fullerene hybrids bearing a xanthine moiety as potential double-action anti-inflammatory agents, capable of simultaneous inhibition of LPS-induced NO and TNF-alpha production. The 10 mu M of fulleropyrrolidine-xanthine dyad 2a and b were effective in suppressing LPS-induced NO production by 55.1 +/- 2.1% and 58.6 +/- 2.6%, respectively, but only 2b was also effectively in suppressing LPS-induced TNF-alpha production by 34.0 +/- 2.7%. We believed that the agents synthesized herein would hold promise for future development of a new generation of potent anti-inflammatory agents. (C) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.11.004