caffeine

[(Science: chemical) a xanthine derivative that elevates camp levels in cells by inhibiting phosphodiesterases. a bitter alkaloid found in coffee and tea that is responsible for their stimulating effects.Caffeine is a diuretic that stimulates the central nervous system, and can be found in cocoa beans.

[1. An alkaloid obtained from the dried leaves of Thea sinensis, tea, or the dried seeds of Coffea arabica, coffee; used as a central nervous system stimulant, diuretic, circulatory and respiratory stimulant.

Molecular Formula: C₈H₁₀N₄O₂

InChI: InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChIKey: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW
SMILES: CN1C(=O)N(C)c2ncn(C)c2C1=O

CAS number 58-08-2

Names:
    Caffeine
    CAFFEINE
    caffeine
    KBioGR_002325
    1,3,7-trimethylpurine-2,6-dione
    1,3,7-trimethylxanthine
    1,3,7-Trimethyl-2,6-dioxopurine

Registries:
    PubChem CID 2519
    Beilstein =17705
    CAS 58-08-2 (from NIST)
    ChEBI 27732
    chemPDB CFF
    Kegg C07481
    PubChem ID 11375461
    PubChem ID 9684