5,6-diaminopyrimidin-4-ol; sulfuric acid

• ChemBase ID: 108585
• Molecular Formular: C4H8N4O5S
• Molecular Mass: 224.19512
• Monoisotopic Mass: 224.02154038
• SMILES: OS(=O)(=O)O.Nc1c(N)c(O)ncn1
• Canonical SMILES: OS(=O)(=O)O.Nc1c(N)ncnc1O
• InChI: InChI=1S/C4H6N4O.H2O4S/c5-2-3(6)7-1-8-4(2)9;1-5(2,3)4/h1H,5H2,(H3,6,7,8,9);(H2,1,2,3,4)
• InChIKey: CQUAZAWBPBKNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diaminopyrimidin-4-ol; sulfuric acid
• IUPAC Traditional name: 5,6-diaminopyrimidin-4-ol; sulfuric acid
• Synonyms: 4,5-DIAMINO-6-HYDROXYPYRIMIDINE SULFATE

Database IDs

• CAS Number: 53435-17-9
• PubChem SID: 162094621
• PubChem CID: 104216

CALCULATED PROPERTIES

• Acid pKa: 13.094067
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7228647
• LogD (pH = 7.4): -0.7227681
• Log P: -0.7227667
• Molar Refractivity: 34.731 cm^3
• Polarizability: 11.511085 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207943

MP Biomedicals Rare Chemical collection