(2S,3R,5S)-5-(6-amino-8-bromo-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

• ChemBase编号: 80214
• 分子式: C10H12BrN5O3
• 平均质量: 330.13798
• 单一同位素质量: 329.01235127
• SMILES: n1([C@H]2O[C@@H](CO)[C@@H](C2)O)c(nc2c1ncnc2N)Br
• Canonical SMILES: OC[C@@H]1O[C@@H](C[C@H]1O)n1c(Br)nc2c1ncnc2N
• InChI: InChI=1S/C10H12BrN5O3/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5+,6+/m1/s1
• InChIKey: NJBIVXMQFIQOGE-SRQIZXRXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,5S)-5-(6-amino-8-bromo-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• IUPAC传统名: (2S,3R,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• 别名: 5-(6-amino-8-bromo-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

登记号

• MDL号: MFCD00829329
• PubChem SID: 162067334
• PubChem CID: 736437

理论计算性质

• Acid pKa: 13.886681
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.14063254
• LogD (pH = 7.4): -0.12644285
• Log P: -0.1262587
• 摩尔折射率: 69.3097 cm^3
• 极化性: 26.945408 Å^3
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true