2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(piperidin-1-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 181244
• 分子式: C15H22N6O5
• 平均质量: 366.37238
• 单一同位素质量: 366.16516783
• SMILES: n1(c2c(nc1N1CCCCC1)c(=O)[nH]c(n2)N)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(nc2c1nc(N)[nH]c2=O)N1CCCCC1
• InChI: InChI=1S/C15H22N6O5/c16-14-18-11-8(12(25)19-14)17-15(20-4-2-1-3-5-20)21(11)13-10(24)9(23)7(6-22)26-13/h7,9-10,13,22-24H,1-6H2,(H3,16,18,19,25)/t7-,9-,10-,13-/m1/s1
• InChIKey: GGDRUEJIMBWLIE-QYVSTXNMSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(piperidin-1-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(piperidin-1-yl)-1H-purin-6-one

登记号

• PubChem SID: 164237154
• PubChem CID: 16395161

理论计算性质

• Acid pKa: 10.160875
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.0637064
• LogD (pH = 7.4): -1.0642211
• Log P: -1.0635582
• 摩尔折射率: 90.665 cm^3
• 极化性: 33.851948 Å^3
• 极化表面积: 158.46 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: Derivatives & analogs of Natural Compounds