RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156415
RefMet name	Thioinosinic acid
Systematic name	[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Synonyms	PubChem Synonyms
Exact mass	364.024256 (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	C10H13N4O7PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70068 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,1 7,18,19)/t4-,6-,7-,10-/m1/s1
InChIKey	ZKRFOXLVOKTUTA-KQYNXXCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]cnc3=S)O1)O)O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNMP
Distribution of Thioinosinic acid 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 Thioinosinic acid
External Links
Pubchem CID	3034391
ChEBI ID	2332
KEGG ID	C04646
HMDB ID	HMDB0060416
Spectral data for Thioinosinic acid 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 Thioinosinic acid

Rxn ID	KEGG Reaction	Enzyme
R08237	6-Mercaptopurine + 5-Phospho-alpha-D-ribose 1-diphosphate <=> 6-Thioinosine-5'-monophosphate + Diphosphate	6-thioinosine 5'-monophosphate:diphosphate phospho-D-ribosyltransferase
R08239	6-Thioinosine-5'-monophosphate + S-Adenosyl-L-methionine <=> 6-Methylthiopurine 5'-monophosphate ribonucleotide + S-Adenosyl-L-homocysteine	S-adenosyl-L-methionine:6-thioinosine 5'-monophosphate S-methyltransferase
R08240	6-Thioinosine-5'-monophosphate + NAD+ + H2O <=> 6-Thioxanthine 5'-monophosphate + NADH + H+	6-thioinosine 5'-monophosphate:NAD+ oxidoreductase
R08243	6-Mercaptopurine ribonucleoside triphosphate + H2O <=> 6-Thioinosine-5'-monophosphate + Diphosphate	inosine triphosphate pyrophosphatase

Table of KEGG human pathways containing Thioinosinic acid

Pathway ID	Human Pathway	# of reactions
hsa00983	Drug metabolism - other enzymes	4