3-[(methanesulfonylsulfanyl)methyl]-7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

• ChemBase编号: 172845
• 分子式: C15H16N4O4S2
• 平均质量: 380.44194
• 单一同位素质量: 380.06129701
• SMILES: n1(c(=O)nc2c(c1=O)nc1c(n2C)cc(c(c1)C)C)CSS(=O)(=O)C
• Canonical SMILES: Cc1cc2c(cc1C)nc1c(n2C)nc(=O)n(c1=O)CSS(=O)(=O)C
• InChI: InChI=1S/C15H16N4O4S2/c1-8-5-10-11(6-9(8)2)18(3)13-12(16-10)14(20)19(15(21)17-13)7-24-25(4,22)23/h5-6H,7H2,1-4H3
• InChIKey: NAWJRCAJQCDQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methanesulfonylsulfanyl)methyl]-7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC传统名: 3-[(methanesulfonylsulfanyl)methyl]-7,8,10-trimethylbenzo[g]pteridine-2,4-dione
• 别名: N3-Methanethiosulfonylmethyl Lumiflavine; Methanesulfonothioic Acid (4,10-Dihydro-7,8,10-trimethyl-2,4-dioxobenzo[g]pteridin-3(2H)-yl)methyl Ester; N3-Methanethiosulfonylmethyl Lumiflavin

登记号

• PubChem SID: 164228755
• PubChem CID: 71750043

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5342915
• LogD (pH = 7.4): 1.5342915
• Log P: 1.5342915
• 摩尔折射率: 97.4697 cm^3
• 极化性: 36.567272 Å^3
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M259960

N3-Methanethiosulfonylmethyl derivative of the Lumiflaviin (L473900), a toxic photolysis product of vitamin B2.