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

• ChemBase编号: 182626
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: n1(C2[C@H]([C@H]([C@@H](O2)CO)O)O)c2c(nc1)c(ncn2)N(CC)CC
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1cnc2c1ncnc2N(CC)CC
• InChI: InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3/t8-,10-,11-,14?/m0/s1
• InChIKey: AVNJCDRLZOVEDM-ZAXYBPHKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238536
• PubChem CID: 16395491

理论计算性质

• Acid pKa: 12.454003
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.51158696
• LogD (pH = 7.4): -0.44135684
• Log P: -0.44037816
• 摩尔折射率: 82.421 cm^3
• 极化性: 31.834156 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds