| 1172119-91-3

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 2 '，5'-二脱氧核苷
• CAS: 1172119-91-3
• 化学式: C₂₀H₃₀FN₇O₄
• 分子量: 451.501
• InChiKey: OZLRXPQHRFMZLL-HDXUQYRBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.02
• 重原子数：
  32.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  140.65
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 2'-deoxy-2'(S)-fluoro-5'-deoxy-N-methyl-N-aminobutenylaminoadenosine
  参考文献：
  名称：

  Discovery of new S-adenosylmethionine decarboxylase inhibitors for the treatment of Human African Trypanosomiasis (HAT)

  摘要：

  Modification of the structure of trypanosomal AdoMetDC inhibitor 1 (MDL73811) resulted in the identification of a new inhibitor 7a, which features a methyl substituent at the 8-position. Compound 7a exhibits improved potencies against both the trypanosomal AdoMetDC enzyme and parasites, and better blood brain barrier penetration than 1. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.04.096
• 作为产物：
  描述：

  tert-butyl N-[(Z)-4-[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl-methylamino]but-2-enyl]carbamate 在 氨 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Discovery of new S-adenosylmethionine decarboxylase inhibitors for the treatment of Human African Trypanosomiasis (HAT)

  摘要：

  Modification of the structure of trypanosomal AdoMetDC inhibitor 1 (MDL73811) resulted in the identification of a new inhibitor 7a, which features a methyl substituent at the 8-position. Compound 7a exhibits improved potencies against both the trypanosomal AdoMetDC enzyme and parasites, and better blood brain barrier penetration than 1. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.04.096