Metabolomics Structure Database

 
MW REGNO: 52705
Common Name:Pyrithiamine
Systematic Name:2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol
RefMet Name:Pyrithiamine
Synonyms:pyrithiamine cation [PubChem Synonyms]
Exact Mass:
259.1559 (neutral)    Calculate m/z:
Formula:C14H19N4O
InChIKey:PZWYDZMWPANLMB-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Diazines [C0001346]
ClassyFire subclass:Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:Aminopyrimidines and derivatives [C0001262]
SMILES:Cc1c(ccc[n+]1Cc1cnc(C)nc1N)CCO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:10803
CHEBI ID:72290
Plant Metabolite Hub(Pmhub):MS000028425

Calculated physicochemical properties (?):

Heavy Atoms: 19  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 4  
van der Waals Molecular volume: 242.51 Å3 molecule-1  
Toplogical Polar Sufrace Area: 75.91 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 1.47  
Molar Refractivity: 75.07  
Fraction sp3 Carbons: 0.36  
sp3 Carbons: 5  

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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