3,7-bis(2H3)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 142764
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: Cn1cnc2c1c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cn1cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
• InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(^2H₃)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3,7-bis(^2H₃)methyl-1H-purine-2,6-dione
• Synonyms: 2,6-Dihydroxy-3,7-dimethylpurine-(dimethyl-d6); 3,7-Dimethyl-1H-purine-2,6-dione-(dimethyl-d6); Theobromine-(dimethyl-d6); 3,7-Dimethylxanthine-(dimethyl-d6); 3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione; 3,7-Dimethylxanthine-d6; Diurobromine-d6; Santheose-d6; Teobromin-d6; Thesal-d6; NSC 5039-d6; SC 15090-d6; Theophylline-Ethylenediamine Imp. G (EP)-d6; Theobromine-d6; 2,6-二羟基-3,7-二甲基嘌呤-d6 (二甲基-d6); 3,7-二甲基-1H-嘌呤-2,6-二酮-d6 (二甲基-d6); 可可碱-d6 (二甲基-d6); 3,7-二甲基黄嘌呤-d6 (二甲基-d6)

Database IDs

• CAS Number: 117490-40-1
• MDL Number: MFCD09952291
• PubChem SID: 162236990
• PubChem CID: 53442231

CALCULATED PROPERTIES

• Acid pKa: 9.280305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.769393
• LogD (pH = 7.4): -0.7749402
• Log P: -0.7693217
• Molar Refractivity: 44.9345 cm^3
• Polarizability: 16.12949 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >300°C; 345 °C
• Mass Shift: M+6

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 186.08 by atom % calculation
• Empirical Formula (Hill Notation): C7D6H2N4O2

DETAILS

Sigma Aldrich - 705357

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - T343802

A labelled metabolite of Caffeine.

REFERENCES

• Suto, M., et al.: Anticancer Drug Des., 6, 107 (1991)
• Burkart, V., et al.: Nat. Med., 5, 314 (1991)
• Hassa, P., et al.: J. Biol. Chem., 278, 45145 2003), Veres, B., et al.: J. Pharmacol. Exp. Ther., 310, 247(1991)