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

• ChemBase编号: 80170
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: n1(c2c(c(=O)n(c1=O)C)n(CC1OC1)cn2)C
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(cn2)CC1CO1
• InChI: InChI=1S/C10H12N4O3/c1-12-8-7(9(15)13(2)10(12)16)14(5-11-8)3-6-4-17-6/h5-6H,3-4H2,1-2H3
• InChIKey: JNGNWSCREXDRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00829232
• PubChem SID: 162067290
• PubChem CID: 2775876

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7043791
• LogD (pH = 7.4): -0.70437896
• Log P: -0.70437896
• 摩尔折射率: 58.5759 cm^3
• 极化性: 21.558348 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