2,5,6-triamino-3,4-dihydropyrimidin-4-one; sulfuric acid

• ChemBase ID: 289386
• Molecular Formular: C4H9N5O5S
• Molecular Mass: 239.20976
• Monoisotopic Mass: 239.03243941
• SMILES: O=c1[nH]c(N)nc(N)c1N.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(N)c(c(=O)[nH]1)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-3,4-dihydropyrimidin-4-one; sulfuric acid
• IUPAC Traditional name: 2,5,6-triamino-3H-pyrimidin-4-one; sulfuric acid
• Synonyms: 2,5,6-Triaminopyrimidin-4(3H)-one sulfate

Database IDs

• CAS Number: 35011-47-3
• MDL Number: MFCD00012785
• PubChem SID: 180674917
• PubChem CID: 296856

CALCULATED PROPERTIES

• Acid pKa: 11.130953
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3111556
• LogD (pH = 7.4): -2.1728282
• Log P: -2.1706674
• Molar Refractivity: 44.7094 cm^3
• Polarizability: 12.600639 Å^3
• Polar Surface Area: 119.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%