(6,7,8-13C3)-3H,10H-pyrimido[1,2-a]purin-10-one

• ChemBase编号: 177217
• 分子式: C8H5N5O
• 平均质量: 190.13616451
• 单一同位素质量: 190.05947432
• SMILES: n12c(nc3c(c1=O)nc[nH]3)n[13cH][13cH][13cH]2
• Canonical SMILES: O=c1c2nc[nH]c2nc2n1[13cH][13cH][13cH]n2
• InChI: InChI=1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)/i1+1,2+1,3+1
• InChIKey: ZREGNVKUSNORFO-VMIGTVKRSA-N

名称和登记号

名称

• IUPAC标准名: (6,7,8-^1^3C₃)-3H,10H-pyrimido[1,2-a]purin-10-one
• IUPAC传统名: (6,7,8-^1^3C₃)-3H-pyrimido[1,2-a]purin-10-one
• 别名: Pyrimido[1,2-a]purin-10(3H)-one-13C3; M1G-13C3; Pyrimido[1,2-a]purin-10(1H)-one-13C3

登记号

• PubChem SID: 164233127
• PubChem CID: 71751900

理论计算性质

• Acid pKa: 10.096015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41978827
• LogD (pH = 7.4): -0.4204933
• Log P: -0.4197063
• 摩尔折射率: 50.0389 cm^3
• 极化性: 17.183456 Å^3
• 极化表面积: 73.71 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; Methanol
• 外观: Yellow Solid
• 熔点: >179°C (Dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P997402

Labelled M1G. M1G is a secondary DNA damage product arising from primary reactive oxygen species (ROS) damage to membrane lipids or deoxyribose. It is a guanine adduct formed by reaction of malondialdehyde with DNA.

参考文献

• Ham, A., et al.: Chem. Res. Toxicol., 13, 1243 (2000)
• Sharma, R., et al.: Clin. Cancer Res., 7, 1452 (2000)
• Jeong, Y., et al.: Chem. Res. Toxicol., 18, 51 (2000)