RefMet Compound Details

RefMet IDRM0043439
MW structure56086 (View MW Metabolite Database details)
RefMet nameTebupirimfos
Systematic nameO-(2-tert-butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate
SMILESCCOP(=S)(OC(C)C)Oc1cnc(C(C)(C)C)nc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass318.116703 (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
FormulaC13H23N2O3PSView other entries in RefMet with this formula
InChIInChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3
InChIKeyAWYOMXWDGWUJHS-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassOrganic thiophosphoric acids
Sub ClassThiophosphoric acid esters
Pubchem CID93516
ChEBI ID38951
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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