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1993: computers were built for ones and zeros not for writing - pam dietrich, builder of writers, loma linda academy

2014: artificial intelligence won’t ever be able to do retrosynthesis - jennifer helbley, phd - builder of chemists, la sierra university

chatgpt what is retrosynthesis

retrosynthesis is an analytical strategy pioneered by elias j. corey used in organic chemistry to systematically break down a complex molecule (the target molecule) into simpler precursor components until commercially available or readily synthesizable starting materials are identified. dr. corey was awarded the nobel prize in chemistry (1990) for his work

the process involves working backward from the target molecule (desired compound) by identifying functional groups, bonds, and molecular frameworks that can logically be disconnected, yielding simpler molecules called synthetic precursors or synthons

chatgpt please provide a retrosynthetic pathway for caffeine

caffeine (1,3,7-trimethylxanthine) is a xanthine derivative composed of fused purine ring systems and methylated nitrogen atoms. A retrosynthetic analysis involves dissecting caffeine into simpler, commercially available precursors or intermediates

the first logical retrosynthetic step is demethylation, disconnecting one methyl group

synthons: methylation agent (such as methyl iodide or dimethyl sulfate) + theophylline (1,3-dimethylxanthine)

theophylline itself can be retrosynthetically broken down into simpler molecules like urea derivatives and malonate derivatives

forward synthesis (practical application):

the classical forward synthetic route (traube synthesis of xanthines):

  1. condense dimethylurea with diethyl oxalacetate to yield a uracil intermediate

  2. cyclization and subsequent ring closure form the xanthine nucleus (theophylline)

  3. final methylation step (e.g., methyl iodide in presence of base) converts theophylline into caffeine

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