RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157057
RefMet name	6-Methylthiopurine
Systematic name	6-(methylsulfanyl)-9H-purine
Synonyms	PubChem Synonyms
Exact mass	166.031318 (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	C6H6N4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51654 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKey	UIJIQXGRFSPYQW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CSc1c2c([nH]cn2)ncn1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Thiopurines
Distribution of 6-Methylthiopurine 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 6-Methylthiopurine
External Links
Pubchem CID	5778
ChEBI ID	28279
KEGG ID	C16614
HMDB ID	HMDB0060412
Spectral data for 6-Methylthiopurine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 6-Methylthiopurine

Rxn ID	KEGG Reaction	Enzyme
R08236	6-Mercaptopurine + S-Adenosyl-L-methionine <=> 6-Methylmercaptopurine + S-Adenosyl-L-homocysteine	S-adenosyl-L-methionine:6-mercaptopurin S-methyltransferase
R08238	6-Methylmercaptopurine + 5-Phospho-alpha-D-ribose 1-diphosphate <=> 6-Methylthiopurine 5'-monophosphate ribonucleotide + Diphosphate	6-methylthiopurine 5'-monophosphate ribonucleotide:diphosphate phospho-D-ribosyltransferase

Table of KEGG human pathways containing 6-Methylthiopurine

Pathway ID	Human Pathway	# of reactions
hsa00983	Drug metabolism - other enzymes	2