6,7-dihydro(2-13C,1,3-15N2)-3H-purin-6-one

• ChemBase编号: 171481
• 分子式: C5H4N4O
• 平均质量: 139.09093263
• 单一同位素质量: 139.03593539
• SMILES: [15n]1[13cH][15nH]c2c(c1=O)[nH]cn2
• Canonical SMILES: O=c1[15n][13cH][15nH]c2c1[nH]cn2
• InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i2+1,8+1,9+1
• InChIKey: FDGQSTZJBFJUBT-ZFKSAQBOSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dihydro(2-^1^3C,1,3-^1^5N₂)-3H-purin-6-one
• IUPAC传统名: 3,7-dihydro(2-^1^3C,1,3-^1^5N₂)purin-6-one
• 别名: 1,9-Dihydro-6H-purin-6-one-13C,15N2; 3H-Purin-6-ol-13C,15N2; 6-Hydroxy-1H-purine-13C,15N2; 6-Hydroxypurine-13C,15N2; 6-Oxopurine-13C,15N2; Hypoxanthine Enol-13C,15N2; NSC 129419-13C,15N2; NSC 14665-13C,15N2; Hypoxanthine-13C,15N2Discontinued. See H998503 or H998504

登记号

• CAS号: 244769-71-9
• PubChem SID: 164227391
• PubChem CID: 10749247

理论计算性质

• Acid pKa: 8.198065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36313608
• LogD (pH = 7.4): -0.4226997
• Log P: -0.36165878
• 摩尔折射率: 35.6118 cm^3
• 极化性: 12.116838 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H998502

A labelled metabolite of Purine in cocaine addiction.

参考文献

• Jansen, R., et al.: Clin. Biochem., 38, 362 (2005)
• Vorst, O., et al.: Metabolomics, 1, 169 (2005)
• Want, E., et al.: ChemBioChem., 6, 1941 (2005)
• van der Werf, M., et al.: Anal. Biochem., 370, 17 (2005)