2,5,6-triamino-1,4-dihydropyrimidin-4-one; sulfuric acid

• ChemBase ID: 178878
• Molecular Formular: C4H9N5O5S
• Molecular Mass: 239.20976
• Monoisotopic Mass: 239.03243941
• SMILES: c1([nH]c(c(c(=O)n1)N)N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1[nH]c(N)c(c(=O)n1)N
• InChI: InChI=1S/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: RSKNEEODWFLVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-triamino-1,4-dihydropyrimidin-4-one; sulfuric acid
• IUPAC Traditional name: 2,5,6-triamino-1H-pyrimidin-4-one; sulfuric acid
• Synonyms: NSC 167378; 2,5,6-Triamino-4(3H)-pyrimidinone Sulfate

Database IDs

• CAS Number: 35011-47-3
• PubChem SID: 164234788
• PubChem CID: 296856

CALCULATED PROPERTIES

• Acid pKa: 10.199103
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5119276
• LogD (pH = 7.4): -2.512422
• Log P: -2.5116708
• Molar Refractivity: 44.5094 cm^3
• Polarizability: 12.600639 Å^3
• Polar Surface Area: 119.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot DMSO; Hot Water
• Apperance: Yellow Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T767240

2,5,6-Triamino-4(3H)-pyrimidinone Sulfate is used in the preparation of guanines and other purine derivatives with antiviral activities.

REFERENCES

• Hemmati, S. et al.: Int. J. Chem. Sci., 2, 9 (2004)
• Chetsanga, C.J. et al.: Chem.-Biol. inter., 58, 117 (2004)