2-{[2-(N-{[N-(9-{[2-(acetyloxy)ethoxy]methyl}-6-chloro-9H-purin-2-yl)formamido]methyl}formamido)-6-chloro-9H-purin-9-yl]methoxy}ethyl acetate

• ChemBase编号: 162141
• 分子式: C23H24Cl2N10O8
• 平均质量: 639.40486
• 单一同位素质量: 638.11556314
• SMILES: n1c(nc2c(c1Cl)ncn2COCCOC(=O)C)N(CN(c1nc(c2c(n1)n(cn2)COCCOC(=O)C)Cl)C=O)C=O
• Canonical SMILES: O=CN(c1nc(Cl)c2c(n1)n(COCCOC(=O)C)cn2)CN(c1nc(Cl)c2c(n1)n(COCCOC(=O)C)cn2)C=O
• InChI: InChI=1S/C23H24Cl2N10O8/c1-14(38)42-5-3-40-12-32-7-26-16-18(24)28-22(30-20(16)32)34(10-36)9-35(11-37)23-29-19(25)17-21(31-23)33(8-27-17)13-41-4-6-43-15(2)39/h7-8,10-11H,3-6,9,12-13H2,1-2H3
• InChIKey: YOEGVXSXQJJZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(N-{[N-(9-{[2-(acetyloxy)ethoxy]methyl}-6-chloro-9H-purin-2-yl)formamido]methyl}formamido)-6-chloro-9H-purin-9-yl]methoxy}ethyl acetate
• IUPAC传统名: 2-{[2-(N-{[N-(9-{[2-(acetyloxy)ethoxy]methyl}-6-chloropurin-2-yl)formamido]methyl}formamido)-6-chloropurin-9-yl]methoxy}ethyl acetate
• 别名: Bis [Acetyl 2-[(2-Formamide-1,6-dihydro-6-chloro-9H-purin-9yl)methoxy]ethyl Ester]

登记号

• PubChem SID: 162256276
• PubChem CID: 71314020

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 0.5333075
• LogD (pH = 7.4): 0.5333084
• Log P: 0.5333084
• 摩尔折射率: 146.9993 cm^3
• 极化性: 57.327854 Å^3
• 极化表面积: 198.88 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Orange Semi-solid

详细说明

Toronto Research Chemicals - B400165

Intermediate in the preparation of Valacyclovir (V085000) impurity.