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

• ChemBase ID: 108584
• Molecular Formular: C8H16N8O7S
• Molecular Mass: 368.32704
• Monoisotopic Mass: 368.08626589
• SMILES: O.OS(=O)(=O)O.Nc1cc(O)nc(N)n1.Nc1cc(O)nc(N)n1
• Canonical SMILES: OS(=O)(=O)O.Nc1cc(O)nc(n1)N.Nc1cc(O)nc(n1)N.O
• InChI: InChI=1S/2C4H6N4O.H2O4S.H2O/c2*5-2-1-3(9)8-4(6)7-2;1-5(2,3)4;/h2*1H,(H5,5,6,7,8,9);(H2,1,2,3,4);1H2
• InChIKey: KPMSRHPCPMJLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,6-diaminopyrimidin-4-ol) sulfuric acid hydrate
• IUPAC Traditional name: bis(2,6-diamino-4-pyrimidinol) sulfuric acid hydrate
• Synonyms: 2,4-DIAMINO-6-HYDROXYPYRIMIDINE SULFATE

Database IDs

• CAS Number: 58470-85-2
• EC Number: 261-271-0
• PubChem SID: 162095508
• PubChem CID: 24884296

CALCULATED PROPERTIES

• Acid pKa: 12.6039505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.04752521
• LogD (pH = 7.4): -0.04402604
• Log P: -0.04398069
• Molar Refractivity: 34.677 cm^3
• Polarizability: 11.508427 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207942

MP Biomedicals Rare Chemical collection