[(2R,3R,4S,5R,6R)-6-[8-[2-amino-6-[(2-chloropyridin-4-yl)methoxy]purin-9-yl]octoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate | 478962-96-8

• 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-chloropyridin-4-yl)methoxy]purin-9-yl]octoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• CAS: 478962-96-8
• 化学式: C₅₃H₅₁ClN₆O₁₁
• 分子量: 983.475
• InChiKey: JANNUIZCYVWYBI-YPDPVGOLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.65
• 重原子数：
  71.0
• 可旋转键数：
  22.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  215.4
• 氢给体数：
  1.0
• 氢受体数：
  17.0

反应信息

• 作为反应物：
  描述：

  [(2R,3R,4S,5R,6R)-6-[8-[2-amino-6-[(2-chloropyridin-4-yl)methoxy]purin-9-yl]octoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate 在 4,7,13,16,21,24-六氧-1,10-二氮双环[8.8.8]二十六烷 、 氢氟酸 、 lithium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.42h， 以5%的产率得到2-amino-6-(2-[18F]fluoro-pyridine-4-ylmethoxy)-9-(octyl-α-D-glucosyl)-purine
  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-氨基嘌呤-6-基)三甲基氯化铵 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-chloropyridin-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