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

• ChemBase编号: 85270
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CC1OC1
• Canonical SMILES: Cn1cnc2c1c(=O)n(CC1CO1)c(=O)n2C
• InChI: InChI=1S/C10H12N4O3/c1-12-5-11-8-7(12)9(15)14(3-6-4-17-6)10(16)13(8)2/h5-6H,3-4H2,1-2H3
• InChIKey: QQCOBPCJWMENCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00927998
• PubChem SID: 162072386
• PubChem CID: 3438781

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70437914
• LogD (pH = 7.4): -0.70437896
• Log P: -0.70437896
• 摩尔折射率: 58.5759 cm^3
• 极化性: 21.558706 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