2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purine-6,8-dione

• ChemBase编号: 125546
• 分子式: C10H13N5O5
• 平均质量: 283.24072
• 单一同位素质量: 283.09166854
• SMILES: C1[C@@H]([C@H](O[C@H]1n1c2c(c(=O)nc([nH]2)N)[nH]c1=O)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1
• InChIKey: HCAJQHYUCKICQH-VPENINKCSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purine-6,8-dione
• IUPAC传统名: 8-oxo-2'-deoxyguanosine
• 别名: 7,8-Dihydro-8-oxo-2'-deoxyguanosine; 7,8-Dihydro-8-oxodeoxyguanosine; 8-Hydroxy-2'-deoxyguanosine; 8-Hydroxydeoxyguanosine; 8-Oxo-2'-deoxyguanosine; 8-Oxo-7,8-dihydro-2'-deoxyguanosine; 8-Oxo-7,8-dihydrodeoxyguanosine; 8-Oxo-dG; 8-Oxo-2'-deoxyguanosine

登记号

• CAS号: 88847-89-6
• PubChem SID: 162219896
• PubChem CID: 73318
• CHEBI ID: 40304
• Chemspider ID: 66049
• 维基百科标题: 8-Oxo-2'-deoxyguanosine

理论计算性质

• Acid pKa: 7.5101104
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.4785917
• LogD (pH = 7.4): -2.729388
• Log P: -2.4746811
• 摩尔折射率: 72.6934 cm^3
• 极化性: 24.41522 Å^3
• 极化表面积: 149.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true