Molecular Identity
Caffeine
1,3,7-trimethylpurine-2,6-dione
PubChem CID: 2519
Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a geroprotector, a mutagen, a central nervous system stimulant, a psychotropic drug, a diuretic, a xenobiotic, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an adenosine A2A receptor antagonist, an adjuvant, a food additive, a ryanodine receptor agonist, an adenosine receptor antagonist, a mouse metabolite, a plant metabolite, a fungal metabolite, an environmental contaminant and a human blood serum metabolite. It is a purine alkaloid and a trimethylxanthine.
2D Structure
Properties
C8H10N4O2
Molecular Formula
194.19
Molecular Weight
g/mol
194.0804
Exact Mass
Da
-0.1
XLogP
Drug-like (Lipinski: < 5)
58.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
293
Complexity
SMILES
Canonical SMILES
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CIsomeric SMILES
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CSynonyms(20)
caffeine58-08-2Guaranine1,3,7-TrimethylxanthineMethyltheobromineTheineTheinCafeinaCaffeinCafipelKoffeinMateinaAlert-pepCoffeineAnhydrous caffeine
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Caffeine
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