6,9-dihydro(4,5-13C2,7-15N)-3H-purin-6-one

• ChemBase ID: 171483
• Molecular Formular: C5H4N4O
• Molecular Mass: 139.09017857
• Monoisotopic Mass: 139.04225534
• SMILES: n1c[nH][13c]2[13c](c1=O)[15n]c[nH]2
• Canonical SMILES: O=c1nc[nH][13c]2[13c]1[15n]c[nH]2
• InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i3+1,4+1,6+1
• InChIKey: FDGQSTZJBFJUBT-JYLXJXPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,9-dihydro(4,5-^1^3C₂,7-^1^5N)-3H-purin-6-one
• IUPAC Traditional name: 3,9-dihydro(4,5-^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

• PubChem SID: 164227393
• PubChem CID: 71749434

CALCULATED PROPERTIES

• Acid pKa: 6.9879694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41921028
• LogD (pH = 7.4): -0.9055406
• Log P: -0.4009761
• Molar Refractivity: 34.3021 cm^3
• Polarizability: 12.117921 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Sodium Hydroxide; DMSO
• Apperance: Yellow Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H998504

A labelled analog of a naturally occurring purine derivative.

REFERENCES

• Wetmore, D., et al.: J. Biol. Chem., 285, 30516 (2010)
• Jung, Y., et al.: J. Agric. Food Chem., 58, 10458 (2010)
• Cao, H., et al.: J. Biol. Chem., 285, 28044 (2010)