[(2R,3R,4S,5R,6R)-6-[8-[2-amino-6-[(2-fluoropyridin-4-yl)methoxy]purin-9-yl]octoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate | 478962-94-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: [(2R,3R,4S,5R,6R)-6-[8-[2-amino-6-[(2-fluoropyridin-4-yl)methoxy]purin-9-yl]octoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• CAS: 478962-94-6
• 化学式: C₅₃H₅₁FN₆O₁₁
• 分子量: 967.02
• InChiKey: OHJDJBWHWFTFHT-YPDPVGOLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.4
• 重原子数：
  71
• 可旋转键数：
  26
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  215
• 氢给体数：
  1
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  [(2R,3R,4S,5R,6R)-6-[8-[2-amino-6-[(2-fluoropyridin-4-yl)methoxy]purin-9-yl]octoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate 在 lithium hydroxide 、 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以100%的产率得到(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoropyridin-4-yl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  参考文献：
  名称：

  Synthesis of 2-amino-6-(2-[18F]fluoro-pyridine-4-ylmethoxy)-9-(octyl-β-d-glucosyl)-purine: a novel radioligand for positron emission tomography studies of the O6-methylguanine-DNA methyltransferase (MGMT) status of tumour tissue

  摘要：

  The synthesis of the novel glucose conjugated O-6-methylguanine-DNA methyltransferase (MGMT) inhibitor 2-amino-6-(2-[F-18]fluoro-pyridine-4-ylmethoxy)-9-(octyl-alpha-D-glucosyl)-purine is reported. This compound might serve as a radiotracer for the determination of the MGMT status of tumour tissue. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01394-1
• 作为产物：
  描述：

  2-氟-4-吡啶甲醇 在 4-二甲氨基吡啶 、 lithium hydride 、 sodium hydride 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 [(2R,3R,4S,5R,6R)-6-[8-[2-amino-6-[(2-fluoropyridin-4-yl)methoxy]purin-9-yl]octoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
  参考文献：
  名称：

  Synthesis of 2-amino-6-(2-[18F]fluoro-pyridine-4-ylmethoxy)-9-(octyl-β-d-glucosyl)-purine: a novel radioligand for positron emission tomography studies of the O6-methylguanine-DNA methyltransferase (MGMT) status of tumour tissue

  摘要：

  The synthesis of the novel glucose conjugated O-6-methylguanine-DNA methyltransferase (MGMT) inhibitor 2-amino-6-(2-[F-18]fluoro-pyridine-4-ylmethoxy)-9-(octyl-alpha-D-glucosyl)-purine is reported. This compound might serve as a radiotracer for the determination of the MGMT status of tumour tissue. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01394-1