Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42644
Common 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:	285.0629 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H12ClN5O3
InChIKey:	PTOAARAWEBMLNO-KVQBGUIXSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine 2'-deoxyribonucleosides [C0002177]
ClassyFire direct parent:	Purine 2'-deoxyribonucleosides [C0002177]
MoNA MS spectra:	View MS spectra
SMILES:	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc12)O
Studies:	-

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External database links:

PubChem CID:	20279
CHEBI ID:	567361
HMDB ID:	HMDB0014387
Chemspider ID:	19105
MetaCyc ID:	CPD-15141
EPA CompTox DB:	DTXCID60209219
Plant Metabolite Hub(Pmhub):	MS000002189

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y