2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-1,3,7,9λ5-purin-9-ylium

• ChemBase编号: 125534
• 分子式: C11H16N5O5+
• 平均质量: 298.27524
• 单一同位素质量: 298.11514364
• SMILES: O=c1nc(N)[nH]c2c1n(c[n+]2[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cn(c2c1[nH]c(N)nc2=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-/m1/s1
• InChIKey: OGHAROSJZRTIOK-KQYNXXCUSA-O

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]-7-methyl-6-oxo-6,7-dihydro-3H-1,3,7,9λ^5-purin-9-ylium
• IUPAC传统名: 7-methylguanosine
• 别名: N7-Methylguanosine; 2-Amino-1,6-dihydro-7-methyl-6-oxo-9-β-D-ribofuranosylpurinium; 7-Methylguanosine

登记号

• CAS号: 20244-86-4
• PubChem SID: 162219884
• PubChem CID: 445404
• CHEBI ID: 20794
• Chemspider ID: 393054
• 维基百科标题: 7-Methylguanosine

理论计算性质

• Acid pKa: 8.163627
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -6.2036786
• LogD (pH = 7.4): -6.268086
• Log P: -6.202785
• 摩尔折射率: 69.3804 cm^3
• 极化性: 26.48306 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