6-amino-5-(13C)methyl-1,2-dihydro(1,3-15N2)pyrimidin-2-one hydrochloride

• ChemBase ID: 173498
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 164.56899263
• Monoisotopic Mass: 164.0330142
• SMILES: [15n]1c(=O)[15nH]c(c(c1)[13CH3])N.Cl
• Canonical SMILES: [13CH3]c1c[15n]c(=O)[15nH]c1N.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H/i1+1,7+1,8+1
• InChIKey: ANWMULVRPAUPJT-KLDFHAJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(^1^3C)methyl-1,2-dihydro(1,3-^1^5N₂)pyrimidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-5-(^1^3C)methyl(1,3-^1^5N₂)-3H-pyrimidin-2-one hydrochloride
• Synonyms: 4-Amino-2-hydroxy-5-methyl-pyrimidine-13C,15N2 Hydrochloride; 4-Amino-5-methyl-2(1H)-pyrimidinone-13C,15N2 MonoHydrochloride; 5-Methyl Cytosine-13C,15N2 Hydrochloride

Database IDs

• PubChem SID: 164229408
• PubChem CID: 71750268

CALCULATED PROPERTIES

• Acid pKa: 10.078245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7596431
• LogD (pH = 7.4): -0.7529679
• Log P: -0.7520553
• Molar Refractivity: 42.3719 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M294702

A labelled derivative of Dibarbituric acid.

REFERENCES

• Hitchings, G.H., et al.: J. Biol. Chem., 177, 357 (1949)