RefMet Compound Details

MW structure37911 (View MW Metabolite Database details)
RefMet nameTheophylline
Systematic name1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[nH]cn2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass180.064726 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC7H8N4O2View other entries in RefMet with this formula
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPurines
Sub ClassXanthines
Pubchem CID2153
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)