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

• ChemBase编号: 2234
• 分子式: C10H13N5O5
• 平均质量: 283.24072
• 单一同位素质量: 283.09166854
• SMILES: Nc1nc2c(nc(O)n2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
• Canonical SMILES: OC[C@@H]1O[C@H](C[C@H]1O)n1c(O)nc2c1nc(N)[nH]c2=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-/m1/s1
• InChIKey: HCAJQHYUCKICQH-MROZADKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-hydroxy-9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: @8-hydroxy-2'-deoxyguanosine
• 别名: 8-Hydroxy-2'-Deoxyguanosine

登记号

• CAS号: 88847-89-6
• PubChem SID: 46506618; 160965687
• PubChem CID: 46936410

理论计算性质

JChem

• Acid pKa: 10.087813
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.4249545
• LogD (pH = 7.4): -1.4256867
• Log P: -1.4248954
• 摩尔折射率: 64.5646 cm^3
• 极化性: 24.32116 Å^3
• 极化表面积: 155.22 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: -1.71
• LOG S: -1.28
• 溶解度: 1.48e+01 g/l

详细说明

DrugBank - DB02502

Drug information: experimental