[(2R,3R,5R)-5-[6-methyl-7-(methylsulfanyl)-2,5-dioxo-1H,2H,5H,6H-pyrido[3,4-b]pyrazin-1-yl]-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase编号: 173516
• 分子式: C30H29N3O7S
• 平均质量: 575.63216
• 单一同位素质量: 575.17262128
• SMILES: [C@H]1(C[C@@H](O[C@@H]1COC(=O)c1ccc(cc1)C)n1c2c(ncc1=O)c(=O)n(c(c2)SC)C)OC(=O)c1ccc(cc1)C
• Canonical SMILES: CSc1cc2n([C@H]3C[C@H]([C@H](O3)COC(=O)c3ccc(cc3)C)OC(=O)c3ccc(cc3)C)c(=O)cnc2c(=O)n1C
• InChI: InChI=1S/C30H29N3O7S/c1-17-5-9-19(10-6-17)29(36)38-16-23-22(40-30(37)20-11-7-18(2)8-12-20)14-25(39-23)33-21-13-26(41-4)32(3)28(35)27(21)31-15-24(33)34/h5-13,15,22-23,25H,14,16H2,1-4H3/t22-,23-,25-/m1/s1
• InChIKey: MKWXKHYNEJAHII-VDKIKQQVSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,5R)-5-[6-methyl-7-(methylsulfanyl)-2,5-dioxo-1H,2H,5H,6H-pyrido[3,4-b]pyrazin-1-yl]-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC传统名: [(2R,3R,5R)-5-[6-methyl-7-(methylsulfanyl)-2,5-dioxopyrido[3,4-b]pyrazin-1-yl]-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• 别名: 3-Methyl-8-(2'-deoxy-3',5'-di-O-toluoyl-β-D-ribofuranosyl)isoxanthopterin

登记号

• PubChem SID: 164229426
• PubChem CID: 46782212

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.4852867
• LogD (pH = 7.4): 5.4852867
• Log P: 5.4852867
• 摩尔折射率: 164.3203 cm^3
• 极化性: 58.693027 Å^3
• 极化表面积: 114.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Tan Solid

详细说明

Toronto Research Chemicals - M296195

A highly fluorescent guanosine analogue.