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

• ChemBase编号: 103408
• 分子式: C6H6N4O2
• 平均质量: 166.13744
• 单一同位素质量: 166.04907545
• SMILES: Cn1c(=O)[nH]c2c([nH]cn2)c1=O
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)[nH]cn2
• 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-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione; 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1-methyl-3,9-dihydropurine-2,6-dione; 1-methylxanthine
• 别名: 2,6-二羟基-1-甲基嘌呤; 1-甲基黄嘌呤; 1-Methylxanthine; 2,6-Dihydroxy-1-methylpurine; 1-Methyl-3,7-dihydro-purine-2,6-dione; 2,6 Dihydroxy-1-methylpurine; 1-METHYLXANTHINE; 3,9-Dihydro-1-methyl-1H-purine-2,6-dione; 1-Methylxanthine; 1-MX; 1-Methyl Xanthine

登记号

• CAS号: 6136-37-4
• EC号: 228-108-5
• MDL号: MFCD00005561
• Beilstein号: 171507
• PubChem SID: 162090450; 24885966
• PubChem CID: 80220

理论计算性质

• Acid pKa: 7.913088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.015108361
• LogD (pH = 7.4): -0.086269885
• Log P: 0.016612275
• 摩尔折射率: 41.8186 cm^3
• 极化性: 14.320388 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: Alkaline Solution; DMSO
• 外观: Pale Yellow Solid
• 熔点: >300°C (dec.); ≥300 °C

安全信息

• 保存条件: -20°C Freezer; 2-8°C
• RTECS编号: ZD8575000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: rat ... Adora1(29290), Adora2a(25369)

产品相关信息

• 纯度: ~98%; ≥97.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N4O2

详细说明

MP Biomedicals - 05211156

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151685

Purity: ~98%

Sigma Aldrich - 69720

包装
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 280984

Features and Benefits
咖啡因代谢物。

Toronto Research Chemicals - M338575

A metabolite of Theophylline.

参考文献

• Tottrup, 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)