1,3,7-trimethyl-8-({2-[(2-oxo-2H-chromen-7-yl)oxy]ethyl}sulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 193296
• 分子式: C19H18N4O5S
• 平均质量: 414.43502
• 单一同位素质量: 414.0997907
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)SCCOc1cc2oc(=O)ccc2cc1)C
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCCSc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C19H18N4O5S/c1-21-15-16(22(2)19(26)23(3)17(15)25)20-18(21)29-9-8-27-12-6-4-11-5-7-14(24)28-13(11)10-12/h4-7,10H,8-9H2,1-3H3
• InChIKey: KSFAEIJYEQCPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-8-({2-[(2-oxo-2H-chromen-7-yl)oxy]ethyl}sulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3,7-trimethyl-8-({2-[(2-oxochromen-7-yl)oxy]ethyl}sulfanyl)purine-2,6-dione

登记号

• PubChem SID: 164249206
• PubChem CID: 3803875

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9612995
• LogD (pH = 7.4): 1.9612995
• Log P: 1.9612995
• 摩尔折射率: 108.3094 cm^3
• 极化性: 40.24301 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds