3-(acetyloxy)-2-[(2-acetamido-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]propyl acetate

• ChemBase编号: 159061
• 分子式: C15H19N5O7
• 平均质量: 381.34066
• 单一同位素质量: 381.12844797
• SMILES: c1(=O)[nH]c(nc2c1ncn2COC(COC(=O)C)COC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OCC(OCn1cnc2c1nc(NC(=O)C)[nH]c2=O)COC(=O)C
• InChI: InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
• InChIKey: PEZKHGVZZSQDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(acetyloxy)-2-[(2-acetamido-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]propyl acetate
• IUPAC传统名: 3-(acetyloxy)-2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]propyl acetate
• 别名: N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-acetamide; N-Acetyl-di-O-acetyl Ganciclovir

登记号

• CAS号: 86357-14-4
• PubChem SID: 162253196
• PubChem CID: 10134423

理论计算性质

• Acid pKa: 9.038366
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3663251
• LogD (pH = 7.4): -1.3749462
• Log P: -1.3662101
• 摩尔折射率: 88.7761 cm^3
• 极化性: 34.0091 Å^3
• 极化表面积: 150.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Light Brown Solid

详细说明

Toronto Research Chemicals - A167985

Ganciclovir derivative.