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

• ChemBase编号: 183095
• 分子式: C13H16N4O5
• 平均质量: 308.28994
• 单一同位素质量: 308.11206963
• SMILES: n1(c2c(nc1)c(=O)[nH]cn2)[C@H]1C2C([C@H](O1)CO)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H](C2C1OC(O2)(C)C)n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/t6-,8?,9?,12-/m1/s1
• InChIKey: LIEKLUBCIPVWQD-YEFCAQKCSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one

登记号

• PubChem SID: 164239005
• PubChem CID: 16395617

理论计算性质

• Acid pKa: 8.933928
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.77625996
• LogD (pH = 7.4): -0.78718656
• Log P: -0.77611345
• 摩尔折射率: 73.5388 cm^3
• 极化性: 28.020008 Å^3
• 极化表面积: 107.2 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

• 分类: Rare Derivatives of Natural Compounds