3-trideuteriomethyl-1,7-dimethylxanthine | 71195-03-4

• 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: 3-trideuteriomethyl-1,7-dimethylxanthine
• 英文别名: 1,7-dimethyl-3-trideuteriomethyl-3,7-dihydro-purine-2,6-dione；3-(Trideuteriomethyl)-1,7-dimethylxanthin；1,7-Dimethyl-3-(trideuteriomethyl)purine-2,6-dione
• CAS: 71195-03-4
• 化学式: C₈H₁₀N₄O₂
• 分子量: 197.169
• InChiKey: RYYVLZVUVIJVGH-BMSJAHLVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  58.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2,6-dimethoxy-7-methyl-purine 以 乙腈 、 xylene 为溶剂， 反应 0.75h， 生成 3-trideuteriomethyl-1,7-dimethylxanthine
  参考文献：
  名称：

  Kowalska; Maslankiewicz, Polish Journal of Chemistry, 1997, vol. 71, # 4, p. 454 - 459

  摘要：

  DOI：

文献信息

• Collision-induced dissociation studies of caffeine in positive electrospray ionisation mass spectrometry using six deuterated isotopomers and one N1-ethylated homologue
  作者：Dirk Bier、Rudolf Hartmann、Marcus Holschbach

  DOI：10.1002/rcm.6520

  日期：2013.4.30

  In order to deepen the understanding of electrospray ionisation collision‐induced dissociation (ESI‐CID) fragmentation reactions of xanthine derivatives for the identification of metabolites using low‐resolution liquid chromatography/mass spectrometry (LC/MS) analysis, basic experiments using caffeine (1,3,7‐trimethylxanthine) as model compound have been performed.

  为了加深了解黄嘌呤衍生物的电喷雾电离碰撞诱导解离（ESI-CID）裂解反应，以利用低分辨率液相色谱/质谱（LC / MS）分析鉴定代谢物，使用咖啡因的基础实验（1 ，3,7-三甲基黄嘌呤）已作为模型化合物进行了研究。
• SUBSTITUTED XANTHINE COMPOUNDS
  申请人：Gant Thomas G.

  公开号：US20100087455A1

  公开（公告）日：2010-04-08

  The present invention relates to new substituted xanthine-based agents, pharmaceutical compositions thereof, and methods of use thereof.
• DEUTERATED CAFFEINE AND USES THEREOF
  申请人：Lennham Pharmaceuticals, Inc.

  公开号：US20210068429A1

  公开（公告）日：2021-03-11

  Provided herein are compositions (e.g., pharmaceutical compositions, nutraceutical compositions, foods, beverages, cosmetic compositions, diet supplements) comprising deuterated caffeine. The provided compositions may be useful for treating and/or preventing various diseases and conditions, such as obesity, causing weight loss, increasing metabolic rate, reducing appetite, increasing energy expenditure, increasing urine output, increasing sodium excretion, reducing edema, a pain disorder, apnea, hypotension, an encephalopathy, a neurological or psychiatric disorder, and an inflammatory disorder.
• Kowalska; Maslankiewicz, Polish Journal of Chemistry, 1997, vol. 71, # 4, p. 454 - 459
  作者：Kowalska、Maslankiewicz

  DOI：——

  日期：——