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

• ChemBase ID: 163534
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)C
• Canonical SMILES: Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
• InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-tris(^2H₃)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3,7-tris(^2H₃)methylpurine-2,6-dione
• Synonyms: Shape Plus-d9; Stay Alert-d9; Stim-d9; Synalgos-d9; Thein-d9; Theine-d9; Tri-Aqua-d9; Wigraine-9; Caffeine-d9; 3,7-Dihydro-1,3,7-(trimethyl-d9)-1H-purine-2,6-dione; 1,3,7-Trimethylxanthine-d9; 7-Methyltheophylline-d9; Alert-Pep-d9; Cafalgine-d9; Cafeina-d9; Caffedrine-d9; Caffein-d9; Cafipel-d9; DHCplus-d9; Dasin-d9; Diurex-d9; Durvitan-d9; Guaranine-d9; Hycomine-d9; Koffein-d9; Mateina-d9; Methyltheobromine-d9; Miudol-d9; NSC 5036-d9; New Cetamol-d9; No-Doz-d9; Palergot-C-d9; Phensal-d9; Refresh'n-d9

Database IDs

• CAS Number: 72238-85-8
• PubChem SID: 162257669
• PubChem CID: 13001304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5456457
• LogD (pH = 7.4): -0.5456456
• Log P: -0.5456456
• Molar Refractivity: 49.8312 cm^3
• Polarizability: 17.944145 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 238-240°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C080102

Lablled Caffeine (C080100). Caffeine is a bitter, white crystalline xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor. Caffeine is found in varying quantities in the seeds, leaves, and fruit of some plants, wh

REFERENCES

• Zubair, U.M., et al.: Anal. Profiles Drug Subs., 15, 71 (1986)
• Cherrah, Y., et al.: Biochem. Pharmacol., 37, 1311 (1986)