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

• ChemBase编号: 186138
• 分子式: C15H21N5O5
• 平均质量: 351.35774
• 单一同位素质量: 351.1542688
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCCCC1)[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[nH]c2=O)N1CCCCC1
• InChI: InChI=1S/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24)/t8-,10-,11-,14-/m0/s1
• InChIKey: RLJFXPQTJCNTCL-AEHQLWAISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242048
• PubChem CID: 1521659

理论计算性质

• Acid pKa: 8.938818
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.83602476
• LogD (pH = 7.4): -0.8468295
• Log P: -0.835878
• 摩尔折射率: 87.3757 cm^3
• 极化性: 32.686016 Å^3
• 极化表面积: 132.44 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