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Theophylline monohydrate

CAT: 0013-GTR19176869-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19176869-02Size:1 ml x 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Theophylline monohydrate, a xanthine alkaloid derived from tea and coffee plants, is a phosphodiesterase inhibitor and adenosine antagonist. It is widely used in respiratory research to study bronchial smooth muscle relaxation, anti-inflammatory effects, and diaphragmatic contractility in both in vitro and in vivo models of asthma and COPD.
CAS Number
5967-84-0
Product Name Alternative
Endogenous Metabolite, chronic obstructive pulmonary disease, asthma, Apoptosis, 1,3-Dimethylxanthine, A549 cells, airway smooth muscle, Adenosine Receptor, Adenosine receptor, AdenosineReceptor, PDE, NF-κB, inhibit, I-κBα, eosinophils, Histone deacetylases, Inhibitor, Interleukin Related, HDAC, HDAC2, TNFR, TNF Receptor, Phosphodiesterase (PDE), Quibron, P1 receptor, Theophylline, Theo 24, Theo24, Theo-24, Theophylline monohydrate, Theophylline Monohydrate, Tumor Necrosis Factor Receptor
Field of Research
Cell Biology, Epigenetics & Chromatin, Immunology & Inflammation, Metabolism Research, Molecular Biology, Neuroscience, Pharmacology & Drug Discovery
Purity
99.78% (May vary between batches)
Solubility
DMSO:12 mg/mL (60.55 mM)
Smiles
O.Cn1c2c ([nH]cn2) c (=O) n (C) c1=O
Molecular Formula
C7H8N4O2·H2O
Molecular Weight
198.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
CAS Number5967-84-0
PubChem CID91268
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;hydrate
Molecular FormulaC7H10N4O3
Molecular Weight198.18
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity267
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC=N2.O
InChI
InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
InChIKey
INQSMEFCAIHTJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
CAS: 5967-84-0
CID: 91268
Formula: C7H10N4O3
MW: 198.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.18
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass198.07529019
Monoisotopic Mass198.07529019
Topological Polar Surface Area70.3 Ų
Heavy Atom Count14
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 Count2
Compound Is CanonicalizedYes

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