3-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)propyl phosphono hydrogen phosphate | 876370-76-2

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: 3-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)propyl phosphono hydrogen phosphate
• 英文别名: 3-(4-hydroxy-4-methyl-6-oxooxan-2-yl)propyl phosphono hydrogen phosphate
• CAS: 876370-76-2
• 化学式: C₉H₁₈O₁₀P₂
• 分子量: 348.183
• InChiKey: KIKNOAZTFXATOA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  160
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)propyl phosphono hydrogen phosphate 在 lithium hydroxide 作用下， 反应 20.0h， 生成 3,5,8-trihydroxy-3-methyloctanoic acid 8-diphosphate
  参考文献：
  名称：

  Bifunctional Inhibitors of Mevalonate Kinase and Mevalonate 5-Diphosphate Decarboxylase

  摘要：

  A bifunctional inhibitor of mevalonate kinase and mevalonate 5-diphosphate decarboxylase was synthesized. Both enzymes are in the cholesterol biosynthetic pathway and play an important role in regulating cholesterol biosynthesis. The molecule may become a useful lead compound for further development for treating cardiovascular disease and cancer. This study provides a novel example of a single inhibitor blocking two sequential steps simultaneously in the cholesterol biosynthetic pathway.

  DOI：

  10.1021/ol052573s
• 作为产物：
  描述：

  4,7-bis(tetrahydropyranyloxy)-2-heptanone 在 吡啶 、 碘 、 tris(tetra-n-butylammonium) hydrogen pyrophosphate 、 对甲苯磺酸 、 锌 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 5.0h， 生成 3-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)propyl phosphono hydrogen phosphate
  参考文献：
  名称：

  Bifunctional Inhibitors of Mevalonate Kinase and Mevalonate 5-Diphosphate Decarboxylase

  摘要：

  A bifunctional inhibitor of mevalonate kinase and mevalonate 5-diphosphate decarboxylase was synthesized. Both enzymes are in the cholesterol biosynthetic pathway and play an important role in regulating cholesterol biosynthesis. The molecule may become a useful lead compound for further development for treating cardiovascular disease and cancer. This study provides a novel example of a single inhibitor blocking two sequential steps simultaneously in the cholesterol biosynthetic pathway.

  DOI：

  10.1021/ol052573s

文献信息

• Bifunctional Inhibitors of Mevalonate Kinase and Mevalonate 5-Diphosphate Decarboxylase
  作者：Yongge Qiu、Ding Li

  DOI：10.1021/ol052573s

  日期：2006.3.1

  A bifunctional inhibitor of mevalonate kinase and mevalonate 5-diphosphate decarboxylase was synthesized. Both enzymes are in the cholesterol biosynthetic pathway and play an important role in regulating cholesterol biosynthesis. The molecule may become a useful lead compound for further development for treating cardiovascular disease and cancer. This study provides a novel example of a single inhibitor blocking two sequential steps simultaneously in the cholesterol biosynthetic pathway.