Caffeine

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CAS Number

58-08-2

Synonyms

1,3,7-trimethyl-1H-purine-2,6 (3H,7H) -dione; CAFFEIN; METHYLTHEOBROMIDE; METHYLTHEOBROMINE; COFFEINUM; GUARANINE;1,3,7-Trimethyxanthine; Theophylline EP Impurity A ; Pentoxifylline EP Impurity F

Molecular Formula

C8H10N4O2

Molecular Weight

194.19

API Name

Caffeine

Chemical Information

Caffeine

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.

CAS Number	58-08-2
PubChem CID	2519
IUPAC Name	1,3,7-trimethylpurine-2,6-dione
Molecular Formula	C8H10N4O2
Molecular Weight	194.19
XLogP	-0.1
Topological Polar Surface Area	58.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	293

SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

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

InChIKey

RYYVLZVUVIJVGH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58-08-2

CID: 2519

Formula: C8H10N4O2

MW: 194.19

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	194.19
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	194.08037557
Monoisotopic Mass	194.08037557
Topological Polar Surface Area	58.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	293
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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