Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50834
Common Name:	N-isopropylammelide
Systematic Name:	6-(isopropylamino)-1,3,5-triazine-2,4-diol
RefMet Name:	N-Isopropylammelide
Synonyms:	N-isopropylammelide [PubChem Synonyms]
Exact Mass:	170.0804 (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:	C6H10N4O2
InChIKey:	DBFMBHXVWIURSV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazines [C0000098]
ClassyFire subclass:	Aminotriazines [C0001693]
ClassyFire direct parent:	N-aliphatic s-triazines [C0003080]
SMILES:	CC(C)Nc1nc(nc(n1)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441083
CHEBI ID:	17247
KEGG ID:	C06553
MetaCyc ID:	N-ISOPROPYLAMMELIDE
Plant Metabolite Hub(Pmhub):	MS000019216

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