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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 Number58-55-9
PubChem CID2153
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight180.16
XLogP0
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity267
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
2D structure of Theophylline
CAS: 58-55-9
CID: 2153
Formula: C7H8N4O2
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass180.06472551
Monoisotopic Mass180.06472551
Topological Polar Surface Area69.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS340890-01Theophylline

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