7H-purine-2,6-diamine sulfuric acid dihydrate

• ChemBase编号: 108583
• 分子式: C5H12N6O6S
• 平均质量: 284.25038
• 单一同位素质量: 284.05390313
• SMILES: O.O.OS(=O)(=O)O.Nc1nc(N)c2[nH]cnc2n1
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(N)c2c(n1)nc[nH]2.O.O
• InChI: InChI=1S/C5H6N6.H2O4S.2H2O/c6-3-2-4(9-1-8-2)11-5(7)10-3;1-5(2,3)4;;/h1H,(H5,6,7,8,9,10,11);(H2,1,2,3,4);2*1H2
• InChIKey: MVWAMOIPHRXJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7H-purine-2,6-diamine sulfuric acid dihydrate
• IUPAC传统名: 2,6-diaminopurine sulfuric acid dihydrate
• 别名: 2,6-DIAMINOPURINE SULFATE

登记号

• CAS号: 7280-83-3
• PubChem SID: 162094601
• PubChem CID: 24884297

理论计算性质

• Acid pKa: 11.836856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.98659235
• LogD (pH = 7.4): -0.7281911
• Log P: -0.72361016
• 摩尔折射率: 42.8659 cm^3
• 极化性: 14.515074 Å^3
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05207940

MP Biomedicals Rare Chemical collection