Metabolomics Structure Database

 
MW REGNO: 43275
Common Name:Mercaptopurine
Systematic Name:6,7-dihydro-3H-purine-6-thione
RefMet Name:Mercaptopurine
Synonyms: [PubChem Synonyms]
Exact Mass:
152.0157 (neutral)    Calculate m/z:
Formula:C5H4N4S
InChIKey:GLVAUDGFNGKCSF-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Purinethiones [C0001998]
MoNA MS spectra:View MS spectra
SMILES:Sc1ncnc2nc[nH]c12
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 100.49 Å3 molecule-1  
Toplogical Polar Sufrace Area: 54.46 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: 0.48  
Molar Refractivity: 38.87  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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