Metabolomics Structure Database

 
MW REGNO: 42737
Common Name:Cidofovir
Systematic Name:({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid
RefMet Name:Cidofovir
Synonyms: [PubChem Synonyms]
Exact Mass:
279.0620 (neutral)    Calculate m/z:
Formula:C8H14N3O6P
InChIKey:VWFCHDSQECPREK-LURJTMIESA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Diazines [C0001346]
ClassyFire subclass:Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:Pyrimidones [C0000291]
SMILES:c1cn(C[C@@H](CO)OCP(=O)(O)O)c(=O)nc1N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:60613
CHEBI ID:3696
HMDB ID:HMDB0014513
KEGG ID:C06909
Chemspider ID:54636
EPA CompTox DB:DTXCID70196888
Plant Metabolite Hub(Pmhub):MS000019406

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 6  
van der Waals Molecular volume: 221.35 Å3 molecule-1  
Toplogical Polar Sufrace Area: 147.90 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 8  
logP: 0.15  
Molar Refractivity: 62.61  
Fraction sp3 Carbons: 0.50  
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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