1-(2H3)methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 174569
• 分子式: C6H6N4O2
• 平均质量: 166.13744
• 单一同位素质量: 166.04907545
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc[nH]2)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc[nH]2
• InChI: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
• InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1-(^2H₃)methyl-3,9-dihydropurine-2,6-dione
• 别名: 3,9-Dihydro-1-(methyl-d3)-1H-purine-2,6-dione; 2,6-Dihydroxy-1-(methyl-d3)purine; 1-Methylxanthine-d3; 1-MX-d3; 1-Methyl Xanthine-d3

登记号

• CAS号: 1216430-61-3
• PubChem SID: 164230479
• PubChem CID: 71433932

理论计算性质

• Acid pKa: 11.3790865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.02274662
• LogD (pH = 7.4): -0.022747312
• Log P: -0.022705045
• 摩尔折射率: 40.5089 cm^3
• 极化性: 14.321266 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Yellow Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M338577

A labelled metabolite of Theophylline.

参考文献

• ottrup, A., et al.: Pharmacol. Toxicol., 67, 340 (1990)
• El-Kadi, A., et al.: Drug Metab. Dispos., 28, 1112 (1990)
• Kim, S., et al.: J. Med. Chem., 45, 2131 ( 2002), Hansel, T., et al.: Drugs Today, 40, 55 (1990)