1-(2H3)methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

• ChemBase ID: 174557
• Molecular Formular: C6H6N4O3
• Molecular Mass: 182.13684
• Monoisotopic Mass: 182.04399007
• SMILES: c1(=O)n(c(=O)c2c([nH]1)[nH]c(=O)[nH]2)C
• Canonical SMILES: O=c1[nH]c2c([nH]1)c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
• InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
• IUPAC Traditional name: 1-(^2H₃)methyl-7,9-dihydro-3H-purine-2,6,8-trione
• Synonyms: 7,9-Dihydro-1-(methyl-d3)-1H-purine-2,6,8(3H)-trione; 1-(Methyl-d3)uric Acid; 1-Methyluric Acid-d3

Database IDs

• CAS Number: 1189480-64-5
• PubChem SID: 164230467
• PubChem CID: 71434081

CALCULATED PROPERTIES

• Acid pKa: 7.671819
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3232439
• LogD (pH = 7.4): -1.4924389
• Log P: -1.3205168
• Molar Refractivity: 50.5253 cm^3
• Polarizability: 15.11369 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot DMSO
• Apperance: Brownish Yellow Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M338182

A labelled metabolite of Theophylline.

REFERENCES

• Chen, Y., et al.: Clin. Exper. Pharmacol. Physiol., 36, 828 (2009)
• Yu, C., et al.: J. Bacteriol., 191, 4624 (2009)
• Jetter, A., et al.: Eur. J. Clin. Pharmacol., 65, 411 (2009)