2-(6-amino-8-bromo-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 214863
• 分子式: C10H12BrN5O4
• 平均质量: 346.13738
• 单一同位素质量: 345.00726589
• SMILES: n1(c(nc2c1ncnc2N)Br)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(Br)nc2c1ncnc2N
• InChI: InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)
• InChIKey: VJUPMOPLUQHMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-amino-8-bromo-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164270773
• PubChem CID: 254688

理论计算性质

• Acid pKa: 12.452744
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.040446
• LogD (pH = 7.4): -1.0270739
• Log P: -1.0268967
• 摩尔折射率: 70.8204 cm^3
• 极化性: 27.664213 Å^3
• 极化表面积: 139.54 Å^2
• 可自由旋转的化学键: 2
• 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