Caffeine Synthesis via Theophylline

Illustrative AI-precomputed disconnections only. Use the planner for evidence-ranked routes with literature when available.

Target: Caffeine (C8H10N4O2) · CAS 58-08-2

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1. Step 1 (N-Methylation): Methylate theophylline at N7 (e.g. dimethyl sulfate or methyl iodide) to give caffeine.
   Reactants: Cn1c(=O)c2[nH]cnc2n(C)c1=O
   Products: Cn1c(=O)c2c(ncn2C)n(C)c1=O
   No literature evidence
2. Step 2 (Traube / xanthine build): Assemble the xanthine core (theophylline) from a substituted urea/diaminopyrimidine sequence (classic Traube-type construction).
   Reactants: CNC(=O)NC
   Products: Cn1c(=O)c2[nH]cnc2n(C)c1=O
   No literature evidence