咖啡因-D3 | 26351-03-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 中文名称: 咖啡因-D3
• 英文名称: 1-trideuteriomethyl-3,7-dimethylxanthine
• 英文别名: 3,7-dimethyl-1-trideuteriomethyl-3,7-dihydro-purine-2,6-dione；Caffeine-D3；3,7-dimethyl-1-(trideuteriomethyl)purine-2,6-dione
• CAS: 26351-03-1
• 化学式: C₈H₁₀N₄O₂
• 分子量: 197.169
• InChiKey: RYYVLZVUVIJVGH-HPRDVNIFSA-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：

  3,7-dimethyl-9-deuteromethylxanthinium betaine 生成 咖啡因-D3
  参考文献：
  名称：

  Muravich-Aleksandr, Kh. L.; Kolesova, M. B.; Pernikova, V. G., Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, # 3, p. 562 - 567

  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。
• Quantitative determination of compounds in mixtures byB2E=constant linked scans
  作者：Hansjörg Walther、Urs Peter Schlunegger、Felix Friedli

  DOI：10.1002/oms.1210181215

  日期：1983.12

  AbstractThe B2E = constant linked scan is shown to be an excellent tool for quantifications with reversed geometry mass spectrometers. Deuterium‐labelled analogues may be used as internal standards, thus providing very simple clean‐up procedures. The principle is demonstrated with the example of chloro‐substituted benzoic acid methyl esters. Possible interferences arising from isotope peaks are discussed. The method is applied to the quantification of caffeine in beverages.
• Telo, Joao P.; Vieira, Abel J. S. C., Journal of the Chemical Society. Perkin Transactions 2 (2001), 1997, # 9, p. 1755 - 1757
  作者：Telo, Joao P.、Vieira, Abel J. S. C.

  DOI：——

  日期：——
• DEUTERATED CAFFEINE AND USES THEREOF
  申请人：Lennham Pharmaceuticals, Inc.

  公开号：EP3982759A1

  公开（公告）日：2022-04-20
• 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.