(3aS,4S,6R,6aR)-6-[6-(benzylamino)-9H-purin-9-yl]-N-ethyl-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxamide

• ChemBase编号: 165920
• 分子式: C22H26N6O4
• 平均质量: 438.47964
• 单一同位素质量: 438.20155334
• SMILES: O1[C@@H]([C@@H]2[C@H]([C@@H]1n1cnc3c1ncnc3NCc1ccccc1)OC(O2)(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1ncnc2NCc1ccccc1
• InChI: InChI=1S/C22H26N6O4/c1-4-23-20(29)16-15-17(32-22(2,3)31-15)21(30-16)28-12-27-14-18(25-11-26-19(14)28)24-10-13-8-6-5-7-9-13/h5-9,11-12,15-17,21H,4,10H2,1-3H3,(H,23,29)(H,24,25,26)/t15-,16+,17-,21-/m1/s1
• InChIKey: SYRWQBVWQOPXFQ-KYFSNAEOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4S,6R,6aR)-6-[6-(benzylamino)-9H-purin-9-yl]-N-ethyl-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxamide
• IUPAC传统名: (3aS,4S,6R,6aR)-6-[6-(benzylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxamide
• 别名: 2’,3’-Isopropylidene-N6-benzyl-5’-ethylcarboxamidoadenosine; 1-Deoxy-N-ethyl-2,3-O-(1-methylethylidene)-1-[6-[(phenylmethyl)amino]-9H-purin-9-yl]-β-D-ribofuranuronamide; 1-Deoxy-N-ethyl-2,3-O-isopropylidene-1-[6-(benzylamino)-9H-purin-9-yl]-β-D-ribofuranuronamide

登记号

• PubChem SID: 162260053
• PubChem CID: 29976972

理论计算性质

• Acid pKa: 14.383931
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6462815
• LogD (pH = 7.4): 1.7302681
• Log P: 1.7314539
• 摩尔折射率: 116.8435 cm^3
• 极化性: 45.05892 Å^3
• 极化表面积: 112.42 Å^2
• 可自由旋转的化学键: 6
• 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