[(3aR,4R,6R,6aR)-6-[6-(benzylamino)-9H-purin-9-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

• ChemBase编号: 173122
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n1cnc2c(c1NCc1ccccc1)ncn2[C@H]1[C@H]2[C@@H]([C@H](O1)CO)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1ncnc2NCc1ccccc1
• InChI: InChI=1S/C20H23N5O4/c1-20(2)28-15-13(9-26)27-19(16(15)29-20)25-11-24-14-17(22-10-23-18(14)25)21-8-12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19,26H,8-9H2,1-2H3,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
• InChIKey: JNQFYSBBKJODPY-NVQRDWNXSA-N

名称和登记号

名称

• IUPAC标准名: [(3aR,4R,6R,6aR)-6-[6-(benzylamino)-9H-purin-9-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC传统名: [(3aR,4R,6R,6aR)-6-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
• 别名: N6-Benzyl-2’,3’-isopropylideneadenosine; 2',3'-O-(1-Methylethylidene)-N-(phenylmethyl)adenosine

登记号

• CAS号: 78188-38-2
• PubChem SID: 164229032
• PubChem CID: 29983131

理论计算性质

• Acid pKa: 14.5731535
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.5524489
• LogD (pH = 7.4): 1.636452
• Log P: 1.637638
• 摩尔折射率: 105.5086 cm^3
• 极化性: 40.782104 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid