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

• ChemBase编号: 194057
• 分子式: C15H22N6O5
• 平均质量: 366.37238
• 单一同位素质量: 366.16516783
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCN(CC1)C)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(nc2c1nc[nH]c2=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H22N6O5/c1-19-2-4-20(5-3-19)15-18-9-12(16-7-17-13(9)25)21(15)14-11(24)10(23)8(6-22)26-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,16,17,25)/t8-,10-,11-,14?/m0/s1
• InChIKey: ULNYWSYTZHUVLX-ZAXYBPHKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249967
• PubChem CID: 16398229

理论计算性质

• Acid pKa: 8.947142
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -3.5765908
• LogD (pH = 7.4): -2.0768397
• Log P: -1.9495944
• 摩尔折射率: 91.2838 cm^3
• 极化性: 34.212963 Å^3
• 极化表面积: 135.68 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