Metabolomics Structure Database

 
MW REGNO: 42898
Common Name:Methotrexate
Systematic Name:(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
RefMet Name:Methotrexate
Synonyms: [PubChem Synonyms]
Exact Mass:
454.1713 (neutral)    Calculate m/z:
Formula:C20H22N8O5
InChIKey:FBOZXECLQNJBKD-ZDUSSCGKSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pteridines and derivatives [C0000109]
ClassyFire subclass:Pterins and derivatives [C0000110]
ClassyFire direct parent:Folic acids [C0003039]
Massbank MS spectra:View MS spectra
SMILES:CN(Cc1cnc2c(c(N)nc(N)n2)n1)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 3  
Aromatic Rings: 3  
Rotatable Bonds: 9  
van der Waals Molecular volume: 387.69 Å3 molecule-1  
Toplogical Polar Sufrace Area: 210.54 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 10  
logP: 0.55  
Molar Refractivity: 118.77  
Fraction sp3 Carbons: 0.25  
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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