2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

• ChemBase编号: 3167
• 分子式: C11H16N5O5+
• 平均质量: 298.27524
• 单一同位素质量: 298.11514364
• SMILES: C[n+]1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C
• InChI: InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7+,10+/m0/s1
• InChIKey: OGHAROSJZRTIOK-FCIPNVEPSA-O

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
• IUPAC传统名: 7-methylguanosine
• 别名: 7-Methylguanosine

登记号

• PubChem SID: 160966611; 46504698
• PubChem CID: 6474237

理论计算性质

JChem

• Acid pKa: 8.763773
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -6.719881
• LogD (pH = 7.4): -6.73328
• Log P: -6.7203956
• 摩尔折射率: 69.8138 cm^3
• 极化性: 26.310345 Å^3
• 极化表面积: 146.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.75
• LOG S: -1.77
• 溶解度: 5.62e+00 g/l

详细说明

DrugBank - DB03493

Drug information: experimental