84346-90-7

Basic information

• Product Name: Toluene-4-sulfonate7-cyanomethyl-1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium;
• Synonyms: Toluene-4-sulfonate7-cyanomethyl-1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium
• CAS NO: 84346-90-7
• Molecular Weight: 405.434
• Mol File: 84346-90-7.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: Toluene-4-sulfonate7-cyanomethyl-1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium;(CAS DataBase Reference)
• NIST Chemistry Reference: Toluene-4-sulfonate7-cyanomethyl-1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium;(84346-90-7)
• EPA Substance Registry System: Toluene-4-sulfonate7-cyanomethyl-1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium;(84346-90-7)

Safety Data

• Hazardous Substances Data: 84346-90-7(Hazardous Substances Data)

Upstream product

• 58-55-9 theophylline 
• 39908-33-3 7-Cyanomethyltheophylline 
• 80-48-8 methyl p-toluene sulfonate 

Downstream Products

• 113435-36-2 (6S,7R,8R,8aR)-6-Cyano-1,3,9-trimethyl-2,4-dioxo-2,3,4,6,7,8,8a,9-octahydro-1H-pyrrolo[2,1-f]purine-7,8-dicarboxylic acid diphenyl ester 
• 113435-36-2 (6S,7S,8S,8aR)-6-Cyano-1,3,9-trimethyl-2,4-dioxo-2,3,4,6,7,8,8a,9-octahydro-1H-pyrrolo[2,1-f]purine-7,8-dicarboxylic acid diphenyl ester 
• 113435-32-8 (6S,7R,8R,8aR)-7,8-Dibenzoyl-1,3,9-trimethyl-2,4-dioxo-2,3,4,6,7,8,8a,9-octahydro-1H-pyrrolo[2,1-f]purine-6-carbonitrile 
• 14961-31-0 3,4,6-triphenyl-α-pyrone 
• 519-32-4 isocaffeine 
• 113435-18-0 C₂₀H₁₈N₆O₄ 

Relevant articles and documents

Generation and Properties of N7-Xanthinium Ylides: Reactions of N7-Xanthinium Ylides with Diphenylcyclopropenone and Acetylenic Compounds

Xanthinium N7-ylides were generated in situ from 7-substituted 9-methylxanthinium tosylates (2) using n-BuLi in tetrahydrofuran or Et3N in MeCN.The xanthinium N7-ylides (3) generated using Et3N in MeCN reacted with diphenylcyclopropenone to give pyrone derivatives and isocaffeine in good yields.The reactions of 3a-b with dimethyl acetylenedicarboxylate or methyl propiolate (MP) afforded 5-pyrrol-1-yluracils in moderate yields.N7-Methoxycarbonylmethylide (3c) reacted with MP to give a pyrrolopteridine derivative together with a 5-pyrrol-1-yluracil derivative.Furthermore, the dihydropyrrolopurine derivative (7) , a primary 1,3-dipolar cycloaddition product, was detected by nuclear magnetic resonance measurement of the products.Keywords - xantinium N7-ylide; cycloaddition; dimethyl acetylenedicarboxylate; methyl propiolate; diphenylcyclopropenone; 5-pyrrol-1-yluracil; pyrrolopteridine; isocaffeine