9-((3aR,4R,6R,6aR)-6-Butylaminomethyl-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ylamine | 116700-95-9

• 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-((3aR,4R,6R,6aR)-6-Butylaminomethyl-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ylamine
• 英文别名: 9-[(3aR,4R,6R,6aR)-6-(butylaminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• CAS: 116700-95-9
• 化学式: C₁₇H₂₆N₆O₃
• 分子量: 362.432
• InChiKey: IDAAUYSJVRKHRC-XNIJJKJLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  9-((3aR,4R,6R,6aR)-6-Butylaminomethyl-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ylamine 在 sodium carbonate 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 水 、 乙腈 为溶剂， 反应 78.0h， 生成 2-Amino-4-{[(3aR,4R,6R,6aR)-6-(6-amino-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl]-butyl-amino}-butyric acid
  参考文献：
  名称：

  General synthetic approach to stable nitrogen analogs of S-adenosylmethionine

  摘要：

  DOI：

  10.1021/jo00256a010
• 作为产物：
  描述：

  正丁胺 、 5'-O-(苄基磺酰基)-2',3'-O-异亚丙基腺苷 反应 72.0h， 生成 9-((3aR,4R,6R,6aR)-6-Butylaminomethyl-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ylamine
  参考文献：
  名称：

  General synthetic approach to stable nitrogen analogs of S-adenosylmethionine

  摘要：

  DOI：

  10.1021/jo00256a010

文献信息

• MINNICK, ALBERT A.;KENYON, GEORGE L., J. ORG. CHEM., 53,(1988) N 21, C. 4952-4961
  作者：MINNICK, ALBERT A.、KENYON, GEORGE L.

  DOI：——

  日期：——
• DOT1L PROBES
  申请人：DANA-FARBER CANCER INSTITUTE, INC.

  公开号：US20160146817A1

  公开（公告）日：2016-05-26

  The present invention relates to compound that bind Histone H3-lysine79 (H3K79) methyl transferase (DOTIL). The disclosed compounds are useful as for assessing the activity of DOTIL and for identifying inhibitors of DOTIL. Described herein are probes useful for both assessing the activity of DOTIL and identifying inhibitors of DOTIL. These probes can be used in various assays, including Amplified Luminescent Proximity Homogeneous Assays (“ALPHA” assays), Differential Scanning Fluorimetry (DFS) Assay, and Fluorescence Polarization (FP) assays used for high-throughput screening (HTS) for small molecule drug discovery. The compounds can also be used as a pull down agent for target identification.
• US9535067B2
  申请人：——

  公开号：US9535067B2

  公开（公告）日：2017-01-03
• General synthetic approach to stable nitrogen analogs of S-adenosylmethionine
  作者：Albert A. Minnick、George L. Kenyon

  DOI：10.1021/jo00256a010

  日期：1988.10