Metabolomics Structure Database

 
MW REGNO: 38551
Common Name:FAPy-adenine
Systematic Name:N-(4,6-diaminopyrimidin-5-yl)formamide
RefMet Name:FAPy-adenine
Synonyms: [PubChem Synonyms]
Exact Mass:
153.0651 (neutral)    Calculate m/z:
Formula:C5H7N5O
InChIKey:MVYUVUOSXNYQLL-UHFFFAOYSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:N-arylamides [C0003282]
ClassyFire direct parent:N-arylamides [C0003282]
NP-MRD NMR spectra:View NMR spectra
SMILES:c1nc(c(c(N)n1)NC=O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:114926
CHEBI ID:27983
HMDB ID:HMDB0004816
KEGG ID:C06502
Chemspider ID:102870
METLIN ID:7080
NP-MRD ID(NMR):NP0000043
Plant Metabolite Hub(Pmhub):MS000019186

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 125.03 Å3 molecule-1  
Toplogical Polar Sufrace Area: 106.92 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: -0.79  
Molar Refractivity: 40.54  
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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