RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040599
RefMet name	Methylthiouracil
Systematic name	3-methyl-2-thioxo-1H-pyrimidin-4-one
Synonyms	PubChem Synonyms
Exact mass	142.020085 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C5H6N2OS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78640 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H6N2OS/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKey	HWGBHCRJGXAGEU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc(=O)[nH]c(=S)[nH]1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Pyrimidones
Distribution of Methylthiouracil in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Methylthiouracil
External Links
Pubchem CID	667493
ChEBI ID	82346
KEGG ID	C19265
HMDB ID	HMDB0254667
EPA CompTox	DTXCID60890
Spectral data for Methylthiouracil standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)