(6-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoylamino}-hexyl)-carbamic acid tert-butyl ester | 718605-04-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (6-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoylamino}-hexyl)-carbamic acid tert-butyl ester
• CAS: 718605-04-0
• 化学式: C₂₇H₃₃F₃N₈O₅
• 分子量: 606.605
• InChiKey: HFBWGDLZEWWNJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.21
• 重原子数：
  43.0
• 可旋转键数：
  11.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  185.29
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  三氟乙酸 、 (6-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoylamino}-hexyl)-carbamic acid tert-butyl ester 以 二氯甲烷 为溶剂， 反应 2.0h， 以76%的产率得到
  参考文献：
  名称：

  Chemiluminescence quenching of pteroic acid– N -sulfonyl-acridinium-9-carboxamide conjugates by folate binding protein

  摘要：

  N-10-Trifluoroacetylpteroic acid was conjugated to chemiluminescent N-sulfonylacridinium-9-carboxamide labels at the N-10 or 9-position carboxamide. Upon binding to folate binding protein the light output of the N-10 derivative (9) was quenched up to 62% upon triggering with basic peroxide, while the 9-position carboxamide conjugate (7) was quenched only 12%. The utility of this effect was demonstrated in a model homogeneous cherm luminescent assay for folic acid. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.105
• 作为产物：
  描述：

  蝶酸 在 N-羟基丁二酰亚胺 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 117.0h， 生成 (6-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoylamino}-hexyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Chemiluminescence quenching of pteroic acid– N -sulfonyl-acridinium-9-carboxamide conjugates by folate binding protein

  摘要：

  N-10-Trifluoroacetylpteroic acid was conjugated to chemiluminescent N-sulfonylacridinium-9-carboxamide labels at the N-10 or 9-position carboxamide. Upon binding to folate binding protein the light output of the N-10 derivative (9) was quenched up to 62% upon triggering with basic peroxide, while the 9-position carboxamide conjugate (7) was quenched only 12%. The utility of this effect was demonstrated in a model homogeneous cherm luminescent assay for folic acid. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.105