2-[6-(dimethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 181347
• 分子式: C12H17N5O4
• 平均质量: 295.29448
• 单一同位素质量: 295.12805405
• SMILES: n1(C2C(C(C(O2)CO)O)O)c2c(nc1)c(ncn2)N(C)C
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2N(C)C
• InChI: InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
• InChIKey: WVGPGNPCZPYCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(dimethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164237257
• PubChem CID: 348206

理论计算性质

• Acid pKa: 12.454003
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.2312869
• LogD (pH = 7.4): -1.1550637
• Log P: -1.1539941
• 摩尔折射率: 72.9238 cm^3
• 极化性: 28.184736 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds