Metabolomics Structure Database

 
MW REGNO: 52877
Common Name:5'-dehydroadenosine
Systematic Name:5'-deoxy-5'-oxoadenosine
RefMet Name:5'-Dehydroadenosine
Synonyms:5'-Dehydroadenosine; 5'-dehydroadenosine; 9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine [PubChem Synonyms]
Exact Mass:
265.0811 (neutral)    Calculate m/z:
Formula:C10H11N5O4
InChIKey:CWNMDMYGRVHXDR-KQYNXXCUSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleosides [C0000479]
ClassyFire subclass:Purine nucleosides [C0000479]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
SMILES:C(=O)[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:443234
CHEBI ID:1958
MetaCyc ID:CPD-12766

Calculated physicochemical properties (?):

Heavy Atoms: 19  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 2  
van der Waals Molecular volume: 199.64 Å3 molecule-1  
Toplogical Polar Sufrace Area: 138.45 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 8  
logP: -0.91  
Molar Refractivity: 63.26  
Fraction sp3 Carbons: 0.40  
sp3 Carbons: 4  

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

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