9-[[o-(chloromethyl)phenyl]methyl]adenine | 469887-17-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 9-[[o-(chloromethyl)phenyl]methyl]adenine
• 英文别名: N9-[(o-Chloromethyl phenyl)methyl]adenine；9-[[2-(chloromethyl)phenyl]methyl]purin-6-amine
• CAS: 469887-17-0
• 化学式: C₁₃H₁₂ClN₅
• 分子量: 273.725
• InChiKey: JWZARMKCLMJDBS-UHFFFAOYSA-N

物化性质

• 沸点：
  532.0±60.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  69.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  9-[[o-(chloromethyl)phenyl]methyl]adenine 在 盐酸 、 disodium hydrogenphosphate 、 adenosine deaminase 作用下， 反应 14.0h， 生成 9-[[o-(hydroxymethyl)phenyl]methyl]hypoxanthine
  参考文献：
  名称：

  9-[(Hydroxymethyl)phenyl]adenines: new aryladenine substrates of adenosine deaminase

  摘要：

  New phenyl adenine compounds 5-7 were synthesized as analogues of adenosine and studied for their adenosine deaminase (ADA) substrate activity. The 9-[(o-hydroxymethyl)phenyl]methyl]adenine 5 and 9-[(m-hydroxymethyl)phenyl]adenine 7 were deaminated by ADA, and 9-[(o-hydroxyethyl)phenyl]adenine 6 was not deaminated up to 7 days. The ADA substrates 5 and 7 were deaminated quantitatively to their inosine analogues in 10 and 6 h, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00192-0
• 作为产物：
  描述：

  邻二氯苄 、 腺嘌呤 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以50%的产率得到9-[[o-(chloromethyl)phenyl]methyl]adenine
  参考文献：
  名称：

  Murthy, Devangachinta; Brakta, Mohamed; Ellis, L'Overture, Medicinal Chemistry Research, 2003, vol. 12, # 1, p. 13 - 25

  摘要：

  DOI：

文献信息

• 9-[(Hydroxymethyl)phenyl]adenines: new aryladenine substrates of adenosine deaminase
  作者：Mohamed Brakta、Devangachinta Murthy、L'Ouverture Ellis、Shashikant Phadtare

  DOI：10.1016/s0960-894x(02)00192-0

  日期：2002.6

  New phenyl adenine compounds 5-7 were synthesized as analogues of adenosine and studied for their adenosine deaminase (ADA) substrate activity. The 9-[(o-hydroxymethyl)phenyl]methyl]adenine 5 and 9-[(m-hydroxymethyl)phenyl]adenine 7 were deaminated by ADA, and 9-[(o-hydroxyethyl)phenyl]adenine 6 was not deaminated up to 7 days. The ADA substrates 5 and 7 were deaminated quantitatively to their inosine analogues in 10 and 6 h, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.
• Murthy, Devangachinta; Brakta, Mohamed; Ellis, L'Overture, Medicinal Chemistry Research, 2003, vol. 12, # 1, p. 13 - 25
  作者：Murthy, Devangachinta、Brakta, Mohamed、Ellis, L'Overture、Abanah, Osita、Phadtare, Shashikant

  DOI：——

  日期：——