Theophylline sodium glycinateProduct ingredient for Theophylline
- Name
- Theophylline sodium glycinate
- Drug Entry
- Theophylline
A methylxanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Mechanistically, theophylline acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Theophylline is marketed under several brand names such as Uniphyl and Theochron, and it is indicated mainly for asthma, bronchospasm, and COPD.
- Accession Number
- DBSALT001603
- Structure
Structure for Theophylline sodium glycinate (DBSALT001603)
- Synonyms
- Glycin theophyllinate / Theonate sodium / Theophylline sodium aminoacetate
- UNII
- 2S36N8T753
- CAS Number
- 8000-10-0
- Weight
- Average: 277.216
Monoisotopic: 277.07869817 - Chemical Formula
- C9H12N5NaO4
- InChI Key
- AIJQWRAOMFRHTQ-UHFFFAOYSA-M
- InChI
- InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1
- IUPAC Name
- sodium 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 2-aminoacetate
- SMILES
- [Na+].NCC([O-])=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
- External Links
- ChemSpider
- 23059
- ChEMBL
- CHEMBL1200578
- Wikipedia
- Theophylline
- Predicted Properties
Property Value Source Water Solubility 22.9 mg/mL ALOGPS logP -0.26 ALOGPS logP -0.77 Chemaxon logS -0.9 ALOGPS pKa (Strongest Acidic) 7.82 Chemaxon pKa (Strongest Basic) -0.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.93 m3·mol-1 Chemaxon Polarizability 16.86 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon