1-(2H3)methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 174569
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc[nH]2)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc[nH]2
• InChI: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
• InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-(^2H₃)methyl-3,9-dihydropurine-2,6-dione
• Synonyms: 3,9-Dihydro-1-(methyl-d3)-1H-purine-2,6-dione; 2,6-Dihydroxy-1-(methyl-d3)purine; 1-Methylxanthine-d3; 1-MX-d3; 1-Methyl Xanthine-d3

Database IDs

• CAS Number: 1216430-61-3
• PubChem SID: 164230479
• PubChem CID: 71433932

CALCULATED PROPERTIES

• Acid pKa: 11.3790865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02274662
• LogD (pH = 7.4): -0.022747312
• Log P: -0.022705045
• Molar Refractivity: 40.5089 cm^3
• Polarizability: 14.321266 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M338577

A labelled metabolite of Theophylline.

REFERENCES

• ottrup, A., et al.: Pharmacol. Toxicol., 67, 340 (1990)
• El-Kadi, A., et al.: Drug Metab. Dispos., 28, 1112 (1990)
• Kim, S., et al.: J. Med. Chem., 45, 2131 ( 2002), Hansel, T., et al.: Drugs Today, 40, 55 (1990)