Metabolomics Structure Database

 
MW REGNO: 38779
Common Name:2-Methylguanosine
Systematic Name:9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-6,9-dihydro-3H-purin-6-one
RefMet Name:2-Methylguanosine
Synonyms: [PubChem Synonyms]
Exact Mass:
297.1073 (neutral)    Calculate m/z:
Formula:C11H15N5O5
InChIKey:SLEHROROQDYRAW-KQYNXXCUSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleosides [C0000479]
ClassyFire subclass:Purine nucleosides [C0000479]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
Massbank MS spectra:View MS spectra
SMILES:CNc1nc2c(c(=O)[nH]1)ncn2[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135501934
CHEBI ID:19702
HMDB ID:HMDB0005862
Chemspider ID:2299669
Plant Metabolite Hub(Pmhub):MS000000145

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 3  
van der Waals Molecular volume: 228.37 Å3 molecule-1  
Toplogical Polar Sufrace Area: 147.59 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 8  
logP: -0.34  
Molar Refractivity: 72.77  
Fraction sp3 Carbons: 0.55  
sp3 Carbons: 6  

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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