Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42707
Common Name:	Floxuridine
Systematic Name:	5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
RefMet Name:	Floxuridine
Synonyms:	[PubChem Synonyms]
Exact Mass:	246.0652 (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:	C9H11FN2O5
InChIKey:	ODKNJVUHOIMIIZ-RRKCRQDMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Pyrimidine nucleosides
ClassyFire subclass:	Pyrimidine 2'-deoxyribonucleosides
ClassyFire direct parent:	Pyrimidine 2'-deoxyribonucleosides
Massbank MS spectra:	View MS spectra
SMILES:	C1[C@@H]([C@@H](CO)O[C@H]1n1cc(c(=O)[nH]c1=O)F)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5790
CHEBI ID:	60761
HMDB ID:	HMDB0014467
KEGG ID:	C11736
Chemspider ID:	5586
EPA CompTox DB:	DTXCID20209255
Plant Metabolite Hub(Pmhub):	MS000000819

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.