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

• ChemBase编号: 796992
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CN)[C@H]2[C@H]1OC(O2)(C)C
• Canonical SMILES: NC[C@H]1O[C@H]([C@H]2[C@H]1OC(O2)(C)C)n1cnc2c1ncnc2N
• InChI: InChI=1S/C13H18N6O3/c1-13(2)21-8-6(3-14)20-12(9(8)22-13)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12H,3,14H2,1-2H3,(H2,15,16,17)/t6-,8+,9-,12-/m1/s1
• InChIKey: RGJLVQRLOVOJRF-IQEPQDSISA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3aR,4R,6R,6aS)-6-(aminomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-amine
• IUPAC传统名: 9-[(3aR,4R,6R,6aS)-6-(aminomethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• 别名: 5'-AMino-5'-deoxy-2',3'-O-(1-Methylethylidene)-adenosine

登记号

• CAS号: 21950-36-7

理论计算性质

• Acid pKa: 18.535522
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.5880134
• LogD (pH = 7.4): -2.4599707
• Log P: -0.49542105
• 摩尔折射率: 77.0601 cm^3
• 极化性: 30.29439 Å^3
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%