RefMet Compound Details

MW structure	70068 (View MW Metabolite Database details)
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
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)
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
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
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNMP
Pubchem CID	3034391
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
R08243	6-Mercaptopurine ribonucleoside triphosphate + H2O <=> 6-Thioinosine-5'-monophosphate + Diphosphate	inosine triphosphate pyrophosphatase
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

Table of KEGG human pathways containing Thioinosinic acid

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