4-amino-1,2-dihydro(1,3,5-15N3)-1,3,5-triazin-2-one

• ChemBase ID: 160922
• Molecular Formular: C3H4N4O
• Molecular Mass: 116.06369559
• Monoisotopic Mass: 116.02665034
• SMILES: [15nH]1c[15n]c([15n]c1=O)[15NH2]
• Canonical SMILES: [15NH2]c1[15n]c(=O)[15nH]c[15n]1
• InChI: InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)/i4+1,5+1,6+1,7+1
• InChIKey: MFEFTTYGMZOIKO-SQLBHGNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2-dihydro(1,3,5-^1^5N₃)-1,3,5-triazin-2-one
• IUPAC Traditional name: 4-amino(1,3,5-^1^5N₃)-1H-1,3,5-triazin-2-one
• Synonyms: 4-Amino-s-triazin-2(1H)-one-15N4; 6-Amino-1,3,5-triazin-2(1H)-one-15N4; 4-Amino-s-triazin-2-ol-15N4; NSC 51100-15N4; NSC 54006-15N4; 5-Aza Cytosine-15N4

Database IDs

• PubChem SID: 162255057
• PubChem CID: 57369195

CALCULATED PROPERTIES

• Acid pKa: 10.354939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5053898
• LogD (pH = 7.4): -1.5058085
• Log P: -1.5053818
• Molar Refractivity: 25.5969 cm^3
• Polarizability: 9.472993 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

REFERENCES

• Shapir, N., et al.: J. Bacteriol., 184, 5376 (2002)
• Hrdlicka, P., et al.: Bioorg. Med. Chem., 13, 1249 (2002)
• Krecmerova, M., et al.: J. Med. Chem., 50, 1069 (2002)