diaminopyrimidine-2,4-diol; sulfuric acid

• ChemBase ID: 109350
• Molecular Formular: C4H8N4O6S
• Molecular Mass: 240.19452
• Monoisotopic Mass: 240.016455
• SMILES: OS(=O)(=O)O.Nc1c(N)c(O)nc(O)n1
• Canonical SMILES: OS(=O)(=O)O.Oc1nc(N)c(c(n1)O)N
• InChI: InChI=1S/C4H6N4O2.H2O4S/c5-1-2(6)7-4(10)8-3(1)9;1-5(2,3)4/h5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: IKARJSDZQCSEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diaminopyrimidine-2,4-diol; sulfuric acid
• IUPAC Traditional name: diaminopyrimidine-2,4-diol; sulfuric acid
• Synonyms: 4,5-DIAMINO-2,6-DIHYDROXYPYRIMIDINE SULFATE

Database IDs

• CAS Number: 32014-70-3
• EC Number: 250-899-0
• PubChem SID: 162096119
• PubChem CID: 319643

CALCULATED PROPERTIES

• Acid pKa: 13.194001
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.347552
• LogD (pH = 7.4): -0.34754622
• Log P: -0.347546
• Molar Refractivity: 36.6579 cm^3
• Polarizability: 12.206718 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210730

MP Biomedicals Rare Chemical collection