Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51930
Common Name:	Cordycepin
Systematic Name:	3'-deoxyadenosine
Synonyms:	9-(beta-D-3'-Deoxyribofuranosyl)adenine; 9-Cordyceposidoadenine; 9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-; Cordycepine [PubChem Synonyms]
Exact Mass:	251.1018 (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:	C10H13N5O3
InChIKey:	OFEZSBMBBKLLBJ-BAJZRUMYSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine 3'-deoxyribonucleosides [C0002178]
ClassyFire direct parent:	Purine 3'-deoxyribonucleosides [C0002178]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6303
CHEBI ID:	29014
MetaCyc ID:	CPD-10129
Natural Products Atlas ID:	NP015446
NP-MRD ID(NMR):	NP0005117
EPA CompTox DB:	DTXCID90209707

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