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

• ChemBase编号: 167555
• 分子式: C15H22N4O5
• 平均质量: 338.35898
• 单一同位素质量: 338.15901982
• SMILES: [C@H]12C([C@H](O[C@H]1n1cnc3c1NC(NC3=O)(C)C)CO)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cnc2c1NC(C)(C)NC2=O
• InChI: InChI=1S/C15H22N4O5/c1-14(2)17-11-8(12(21)18-14)16-6-19(11)13-10-9(7(5-20)22-13)23-15(3,4)24-10/h6-7,9-10,13,17,20H,5H2,1-4H3,(H,18,21)/t7-,9?,10+,13-/m1/s1
• InChIKey: DAXMFWLPRKEFFI-CXOKJZQJSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-2,3,6,9-tetrahydro-1H-purin-6-one
• IUPAC传统名: 9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
• 别名: 5-Amino-1-(2,3:N,N-di-O-isopropylidene-β-D-ribofuranosyl)imidazole-4-carboxamide; 2,3-Dihydro-2,2-dimethyl-2',3'-O-(1-methylethylidene)inosine; 2,3-Dihydro-2,2-dimethyl-2',3'-O-(1-isopropylidene)inosine

登记号

• CAS号: 136207-52-8
• PubChem SID: 162261688
• PubChem CID: 71316146

理论计算性质

• Acid pKa: 14.274061
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.037010554
• LogD (pH = 7.4): 0.08500109
• Log P: 0.085656695
• 摩尔折射率: 83.5709 cm^3
• 极化性: 32.075607 Å^3
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Beige Solid

详细说明

Toronto Research Chemicals - D448835

Protected 2,3-Dihydro-2,2-dimethylinosine.