2,6-diaminopyrimidin-4-ol; sulfuric acid

• ChemBase ID: 166817
• Molecular Formular: C4H8N4O5S
• Molecular Mass: 224.19512
• Monoisotopic Mass: 224.02154038
• SMILES: c1(nc(nc(c1)N)N)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cc(O)nc(n1)N
• InChI: InChI=1S/C4H6N4O.H2O4S/c5-2-1-3(9)8-4(6)7-2;1-5(2,3)4/h1H,(H5,5,6,7,8,9);(H2,1,2,3,4)
• InChIKey: SLSWVEQLCOSOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminopyrimidin-4-ol; sulfuric acid
• IUPAC Traditional name: 2,6-diamino-4-pyrimidinol; sulfuric acid
• Synonyms: 2,6-Diamino-4-pyrimidinol Sulfate; 2,6-Diamino-4(3H)-pyrimidinone Sulfate; 2,6-Diamino-4-hydroxypyrimidine Sulfate

Database IDs

• CAS Number: 58470-85-2
• PubChem SID: 162260950
• PubChem CID: 94066

CALCULATED PROPERTIES

• Acid pKa: 12.6039505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.047525235
• LogD (pH = 7.4): -0.04402819
• 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

PROPERTIES

Physical Property

• Solubility: Hot Water
• Apperance: Yellow Solid
• Melting Point: 305-312°C