bis(4,6-diaminopyrimidin-2-ol); sulfuric acid

• ChemBase ID: 132130
• Molecular Formular: C8H14N8O6S
• Molecular Mass: 350.31176
• Monoisotopic Mass: 350.07570121
• SMILES: c1c(nc(nc1N)O)N.c1c(nc(nc1N)O)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cc(N)nc(n1)O.Nc1cc(N)nc(n1)O
• InChI: InChI=1S/2C4H6N4O.H2O4S/c2*5-2-1-3(6)8-4(9)7-2;1-5(2,3)4/h2*1H,(H5,5,6,7,8,9);(H2,1,2,3,4)
• InChIKey: ZLSLDSHQBJEJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4,6-diaminopyrimidin-2-ol); sulfuric acid
• IUPAC Traditional name: bis(4,6-diaminopyrimidin-2-ol); sulfuric acid
• Synonyms: 6-Aminocytosine hemisulfate salt; 4,6-Diamino-2-hydroxypyrimidine hemisulfate salt

Database IDs

• CAS Number: 102783-19-7
• MDL Number: MFCD00050659
• PubChem SID: 162226407
• PubChem CID: 71308519

CALCULATED PROPERTIES

• Acid pKa: 13.701955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.04421237
• LogD (pH = 7.4): -0.043983825
• Log P: -0.04398069
• Molar Refractivity: 34.677 cm^3
• Polarizability: 11.510234 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3