Theophylline

CAT: 0013-GTR19176873-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0013-GTR19176873-01Size:100 g

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Description

Theophylline (1,3-Dimethylxanthine) is a natural methylxanthine found in tea that acts as a non-selective phosphodiesterase inhibitor, elevating intracellular cAMP levels. This mechanism underpins its research applications in studying bronchial relaxation, cardiac stimulation, and inflammatory pathways in both cellular and animal models.

CAS Number

58-55-9

Product Name Alternative

Chronic obstructive pulmonary disease, Endogenous Metabolite, Autophagy, asthma, 1,3-Dimethylxanthine, airway smooth muscle, Adenosine Receptor, Adenosine receptor, AdenosineReceptor, A549 cells, HDAC2, Inhibitor, EndogenousMetabolite, eosinophils, PDE, NF-κB, inhibit, I-κBα, P1 receptor, Theophylline, Theo 24, Theo24, Theo-24, Phosphodiesterase (PDE), phosphodiesterase

Field of Research

Cell Biology, Epigenetics & Chromatin, Immunology & Inflammation, Metabolism Research, Molecular Biology, Neuroscience, Pharmacology & Drug Discovery

Purity

99.47% (May vary between batches)

Solubility

10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (5.55 mM) ; DMSO:16.83 mg/mL (93.42 mM)

Smiles

CN1C2=C (NC=N2) C (=O) N (C) C1=O

Molecular Formula

C7H8N4O2

Molecular Weight

180.16

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Theophylline

Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a bronchodilator agent, a vasodilator agent, a drug metabolite, an anti-asthmatic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an immunomodulator, a muscle relaxant, an anti-inflammatory agent, an adenosine receptor antagonist, a fungal metabolite and a human blood serum metabolite.

CAS Number	58-55-9
PubChem CID	2153
IUPAC Name	1,3-dimethyl-7H-purine-2,6-dione
Molecular Formula	C7H8N4O2
Molecular Weight	180.16
XLogP	0
Topological Polar Surface Area	69.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	267

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

InChIKey

ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58-55-9

CID: 2153

Formula: C7H8N4O2

MW: 180.16

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.06472551
Monoisotopic Mass	180.06472551
Topological Polar Surface Area	69.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	267
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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GTR19203498-01	Choline theophyllinate

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N1442-50	Theophylline

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