3-(2,2-dimethyl-[1,3]dioxan-5-yloxymethyl)-6-(4-hydroxy-phenyl)-3,5-dihydro-1,3,4,5,7a-pentaaza-s-indacen-8-one | 929258-15-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2,2-dimethyl-[1,3]dioxan-5-yloxymethyl)-6-(4-hydroxy-phenyl)-3,5-dihydro-1,3,4,5,7a-pentaaza-s-indacen-8-one
• CAS: 929258-15-1
• 化学式: C₂₀H₂₁N₅O₅
• 分子量: 411.417
• InChiKey: MUUIQRLKCRDOMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.87
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  115.9
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  3-(2,2-dimethyl-[1,3]dioxan-5-yloxymethyl)-6-(4-hydroxy-phenyl)-3,5-dihydro-1,3,4,5,7a-pentaaza-s-indacen-8-one 在 硫化氢 、 mercury(II) diacetate 、 四丁基溴化铵 、 sodium carbonate 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 氯仿 为溶剂， 生成 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-[4-[3-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]propoxy]phenyl]-5H-imidazo[1,2-a]purin-9-one
  参考文献：
  名称：

  Synthesis of a technetium-99m labeled tricyclic ganciclovir analog for non-invasive reporter gene expression imaging

  摘要：

  A potential radiopharmaceutical and HSV1-TK substrate, 3-((1,3-dihydroxypropan-2-yloxy)-methyl)-6-(4-(3-((2-mercaptoethyl)(2-(2-mercaptoethyl-amino)-ethyl)amino)propoxy)phenyl)-3H-imidazopurin-9(5H)-one-oxo-technetium(V), was synthesized via a converging approach and its chemical structure was comparatively characterized with a non-radioactive analog. The final radiochemical purity and yield were 97 and 73%, respectively. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.077
• 作为产物：
  描述：

  4-isobutyryloxyphenacyl bromide 在 氨 、 sodium hydride 、 对甲苯磺酸 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-(2,2-dimethyl-[1,3]dioxan-5-yloxymethyl)-6-(4-hydroxy-phenyl)-3,5-dihydro-1,3,4,5,7a-pentaaza-s-indacen-8-one
  参考文献：
  名称：

  Synthesis of a technetium-99m labeled tricyclic ganciclovir analog for non-invasive reporter gene expression imaging

  摘要：

  A potential radiopharmaceutical and HSV1-TK substrate, 3-((1,3-dihydroxypropan-2-yloxy)-methyl)-6-(4-(3-((2-mercaptoethyl)(2-(2-mercaptoethyl-amino)-ethyl)amino)propoxy)phenyl)-3H-imidazopurin-9(5H)-one-oxo-technetium(V), was synthesized via a converging approach and its chemical structure was comparatively characterized with a non-radioactive analog. The final radiochemical purity and yield were 97 and 73%, respectively. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.077