RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199776
RefMet name	Cladribine
Systematic name	(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Synonyms	PubChem Synonyms
Exact mass	285.062867 (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	C10H12ClN5O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42644 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	PTOAARAWEBMLNO-KVQBGUIXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc12)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 Cladribine 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 Cladribine
External Links
Pubchem CID	20279
ChEBI ID	567361
HMDB ID	HMDB0014387
Chemspider ID	19105
MetaCyc ID	CPD-15141
EPA CompTox	DTXCID60209219
Spectral data for Cladribine standards
MassBank(EU)	View MS spectra