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The structure of Caffeine

Caffeine

Systematic name (PubChem)
1,3,7-trimethylpurine-2,6-dione
Formula
C8H10N4O2
Molar mass
194.19 g/mol
Also known as
  • 1-methyltheobromine
  • 7-methyltheophylline
  • theine
  • guaranine

Data from PubChem, CID 2519. Other names from Athanor’s names index: ChEBI (release 257, CC BY 4.0), Wikidata (CC0).

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What you type here is sent to PubChem to look it up, and the structure to Athanor’s names index for its other names. Nothing is saved.

How to do it

  1. Type a name, a CAS number or a SMILES.

  2. Athanor draws the structure and lists its formula, mass and other names.

  3. Copy the SMILES or open the structure in the full editor.

Which names it understands

Common names (caffeine), systematic IUPAC names (2-methylbutan-2-ol), CAS numbers (69-72-7) and SMILES. Names and CAS numbers are looked up in PubChem, the U.S. National Library of Medicine’s open chemistry database, and a SMILES is drawn directly. The other names come from Athanor’s names index, built from ChEBI and Wikidata, and the index form of a name is labeled as such.

In the Athanor app, Athanor names any structure you draw with its own rules and checks the name against OPSIN in one click.

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