Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53558
Common Name:	1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium
Systematic Name:	1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium
RefMet Name:	1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]pyridinium
Synonyms:	Heteropyrithiamine; heteropyrithiamine [PubChem Synonyms]
Exact Mass:	201.1140 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H13N4
InChIKey:	SPQICHFDXHERAC-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:	Cc1ncc(C[n+]2ccccc2)c(N)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439786
CHEBI ID:	11222
MetaCyc ID:	CPD-1826
Plant Metabolite Hub(Pmhub):	MS000017637

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