Metabolomics Structure Database

MW REGNO: 38282
Common Name:1-Methylguanine
Systematic Name:2-amino-1-methyl-6,7-dihydro-1H-purin-6-one
RefMet Name:1-Methylguanine
Synonyms: [PubChem Synonyms]
Exact Mass:
165.0651 (neutral)    Calculate m/z:
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Hypoxanthines [C0000246]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:70315
CHEBI ID:21803
KEGG ID:C04152
Chemspider ID:63498
MetaCyc ID:CPD0-1932
NP-MRD ID(NMR):NP0000273
EPA CompTox DB:DTXCID1029336
Plant Metabolite Hub(Pmhub):MS000000095

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 119.07 Å3 molecule-1  
Toplogical Polar Sufrace Area: 89.59 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: -0.02  
Molar Refractivity: 43.58  
Fraction sp3 Carbons: 0.17  
sp3 Carbons: 1  


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