Properties

• Name: Caffeine
• IUPAC name: 1,3,7-Trimethylpurine-2,6-dione
• Formula: C₈H₁₀N₄O₂
• Molecular weight: 194.1906 g/mol
• Monoisotopic weight: 194.0803756 g/mol
• Melting point: 235 °C (508 K)
• Synonyms:
  • 1,3,7-Trimethylpurine-2,6-dione
  • 1,3,7-Trimethylxanthine

Structure

Structure Download

• In CML format 
• Other formats  ---------------- ALC -- Alchemy format BGF -- MSI BGF format BOX -- Dock 3.5 Box format BS -- Ball and Stick format C3D1 -- Chem3D Cartesian 1 format C3D2 -- Chem3D Cartesian 2 format CACCRT -- Cacao Cartesian format CACHE -- CAChe MolStruct format [Write-only] CACINT -- Cacao Internal format [Write-only] CHT -- Chemtool format [Write-only] CML -- Chemical Markup Language CMLR -- CML Reaction format COM -- Gaussian 98/03 Cartesian Input [Write-only] COPY -- Copies raw text [Write-only] CRK2D -- Chemical Resource Kit diagram format (2D) CRK3D -- Chemical Resource Kit 3D format CSR -- Accelrys/MSI Quanta CSR format [Write-only] CSSR -- CSD CSSR format [Write-only] CT -- ChemDraw Connection Table format DMOL -- DMol3 coordinates format ENT -- Protein Data Bank format FEAT -- Feature format FH -- Fenske-Hall Z-Matrix format [Write-only] FIX -- SMILES FIX format [Write-only] FPT -- Fingerprint format [Write-only] FRACT -- Free Form Fractional format FS -- FastSearching GAMIN -- GAMESS Input [Write-only] GAU -- Gaussian 98/03 Cartesian Input [Write-only] GPR -- Ghemical format GR96 -- GROMOS96 format [Write-only] HIN -- HyperChem HIN format INP -- GAMESS Input [Write-only] JIN -- Jaguar input format [Write-only] MDL -- MDL MOL format MMD -- MacroModel format MMOD -- MacroModel format MOL -- MDL MOL format MOL2 -- Sybyl Mol2 format MOPCRT -- MOPAC Cartesian format MPD -- Sybyl descriptor format [Write-only] MPQCIN -- MPQC simplified input format [Write-only] NW -- NWChem input format [Write-only] PCM -- PCModel Format PDB -- Protein Data Bank format POV -- POV-Ray input format [Write-only] PQS -- Parallel Quantum Solutions format QCIN -- Q-Chem input format [Write-only] REPORT -- Open Babel report format [Write-only] RXN -- MDL RXN format SD -- MDL MOL format SDF -- MDL MOL format SMI -- SMILES format TMOL -- TurboMole Coordinate format TXYZ -- Tinker MM2 format [Write-only] UNIXYZ -- UniChem XYZ format VMOL -- ViewMol format XED -- XED format [Write-only] XYZ -- XYZ cartesian coordinates format YOB -- YASARA.org YOB format ZIN -- ZINDO input format [Write-only]

InChI