2-{[6-(benzyloxy)-2-[({[6-(benzyloxy)-9-[(2-hydroxyethoxy)methyl]-9H-purin-2-yl]amino}methyl)amino]-9H-purin-9-yl]methoxy}ethan-1-ol

• ChemBase编号: 162157
• 分子式: C31H34N10O6
• 平均质量: 642.66506
• 单一同位素质量: 642.26627886
• SMILES: n1c(nc2c(c1OCc1ccccc1)ncn2COCCO)NCNc1nc(c2c(n1)n(cn2)COCCO)OCc1ccccc1
• Canonical SMILES: OCCOCn1cnc2c1nc(NCNc1nc(OCc3ccccc3)c3c(n1)n(COCCO)cn3)nc2OCc1ccccc1
• InChI: InChI=1S/C31H34N10O6/c42-11-13-44-20-40-18-34-24-26(40)36-30(38-28(24)46-15-22-7-3-1-4-8-22)32-17-33-31-37-27-25(35-19-41(27)21-45-14-12-43)29(39-31)47-16-23-9-5-2-6-10-23/h1-10,18-19,42-43H,11-17,20-21H2,(H,32,36,38)(H,33,37,39)
• InChIKey: KMJCGVLLUYFSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(benzyloxy)-2-[({[6-(benzyloxy)-9-[(2-hydroxyethoxy)methyl]-9H-purin-2-yl]amino}methyl)amino]-9H-purin-9-yl]methoxy}ethan-1-ol
• IUPAC传统名: 2-{[6-(benzyloxy)-2-[({[6-(benzyloxy)-9-[(2-hydroxyethoxy)methyl]purin-2-yl]amino}methyl)amino]purin-9-yl]methoxy}ethanol
• 别名: Bis [2-[(2-Amino-1,6-dihydro-6-phenylmethoxy-9H-purin-9yl)methoxy]ethanol]; Bis [2-[(2-Amino-1,6-dihydro-6-O-benzyl-9H-purin-9yl)methoxy]ethanol]

登记号

• PubChem SID: 162256292
• PubChem CID: 71314025

理论计算性质

• Acid pKa: 12.516173
• 质子受体: 14
• 质子供体: 4
• LogD (pH = 5.5): 3.1645179
• LogD (pH = 7.4): 3.1645315
• Log P: 3.1645334
• 摩尔折射率: 173.1535 cm^3
• 极化性: 65.74956 Å^3
• 极化表面积: 188.64 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethylformamide; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - B401800

Intermediate in the preparation of Valacyclovir (V085000) impurity.