1-(13C,2H3)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 141765
• 分子式: C6H6N4O2
• 平均质量: 167.13009484
• 单一同位素质量: 167.05243029
• SMILES: [13CH3]n1c(=O)c2c([nH]c1=O)nc[nH]2
• Canonical SMILES: [13CH3]n1c(=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)/i1+1
• InChIKey: MVOYJPOZRLFTCP-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^1^3C,^2H₃)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1-(^1^3C,^2H₃)methyl-3,7-dihydropurine-2,6-dione
• 别名: 2,6-二羟基-1-甲基嘌呤-甲基-13C, d3; 1-甲基黄嘌呤-甲基-13C,d3; 2,6-Dihydroxy-1-methylpurine-(methyl-13C, d3); 1-Methylxanthine-(methyl-13C,d3)

登记号

• MDL号: MFCD11656100
• PubChem SID: 162235999
• PubChem CID: 53442245

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: 14.320494 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

• 熔点: ≥300 °C
• 质量偏移: M+4

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 170.08 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5D3H3N4O2

详细说明

Sigma Aldrich - 705209

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.