6,7-dihydro(4,8-13C2,7-15N)-3H-purin-6-one

• ChemBase ID: 171482
• Molecular Formular: C5H4N4O
• Molecular Mass: 139.09017857
• Monoisotopic Mass: 139.04225534
• SMILES: n1c[nH][13c]2c(c1=O)[15nH][13cH]n2
• Canonical SMILES: O=c1nc[nH][13c]2c1[15nH][13cH]n2
• InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i1+1,4+1,6+1
• InChIKey: FDGQSTZJBFJUBT-JDKPDMQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydro(4,8-^1^3C₂,7-^1^5N)-3H-purin-6-one
• IUPAC Traditional name: 3,7-dihydro(4,8-^1^3C₂,7-^1^5N)purin-6-one
• Synonyms: 1,9-Dihydro-6H-purin-6-one-13C2,15N; 3H-Purin-6-ol-13C2,15N; 6-Hydroxy-1H-purine-13C2,15N; 6-Hydroxypurine-13C2,15N; 6-Oxopurine-13C2,15N; Hypoxanthine Enol-13C2,15N; NSC 129419-13C2,15N; NSC 14665-13C2,15N; Purin-6-ol-13C2,15N; Sarcine-13C2,15N; Sarkin-13C2,15N; Sarkine-13C2,15N; Hypoxanthine-13C2,15N

Database IDs

• CAS Number: 1246820-04-1
• PubChem SID: 164227392
• PubChem CID: 71749433

CALCULATED PROPERTIES

• Acid pKa: 8.198065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36313608
• LogD (pH = 7.4): -0.4226997
• Log P: -0.36165878
• Molar Refractivity: 35.6118 cm^3
• Polarizability: 12.116838 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H998503

A metabolite of Purine in cocaine addiction.

REFERENCES

• Jansen, R., et al.: Clin. Biochem., 38, 362 (2005)
• Vorst, O., et al.: Metabolomics, 1, 169 (2005)
• Want, E., et al.: ChemBioChem., 6, 1941 (2005)
• van der Werf, M., et al.: Anal. Biochem., 370, 17 (2005)