8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 85252
• 分子式: C10H11ClN4O3
• 平均质量: 270.67234
• 单一同位素质量: 270.05196791
• SMILES: n1c(Cl)n(c2c1n(c(=O)n(c2=O)C)C)CC1OC1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(CC1CO1)c(n2)Cl
• InChI: InChI=1S/C10H11ClN4O3/c1-13-7-6(8(16)14(2)10(13)17)15(9(11)12-7)3-5-4-18-5/h5H,3-4H2,1-2H3
• InChIKey: JALJPBUMHBYGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)purine-2,6-dione
• 别名: 8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD01935753
• PubChem SID: 162072368
• PubChem CID: 2795249

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20963535
• LogD (pH = 7.4): 0.20963536
• Log P: 0.20963536
• 摩尔折射率: 63.6018 cm^3
• 极化性: 23.611639 Å^3
• 极化表面积: 70.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true