RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135877
RefMet name	Deoxyinosine
Systematic name	9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
Synonyms	PubChem Synonyms
Exact mass	252.085856 (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	C10H12N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37058 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
InChIKey	VGONTNSXDCQUGY-RRKCRQDMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c1nc[nH]c2=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine deoxyribonucleosides
Distribution of Deoxyinosine 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 Deoxyinosine
External Links
Pubchem CID	135398593
ChEBI ID	28997
KEGG ID	C05512
HMDB ID	HMDB0000071
Chemspider ID	58569
MetaCyc ID	DEOXYINOSINE
Spectral data for Deoxyinosine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
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 Deoxyinosine

Rxn ID	KEGG Reaction	Enzyme
R02556	Deoxyadenosine + H2O <=> Deoxyinosine + Ammonia	Deoxyadenosine aminohydrolase
R02748	Deoxyinosine + Orthophosphate <=> Hypoxanthine + 2-Deoxy-D-ribose 1-phosphate	Deoxyinosine:orthophosphate ribosyltransferase
R12958	2'-Deoxyinosine 5'-phosphate + H2O <=> Deoxyinosine + Orthophosphate	dIMP phosphohydrolase

Table of KEGG human pathways containing Deoxyinosine

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	2
hsa01232	Nucleotide metabolism	1