Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49874
Common Name:	N6-(delta2-isopentenyl)-adenine
Systematic Name:	N-(3-methylbut-2-enyl)-7H-purin-6-amine
RefMet Name:	N6-Isopentenyladenine
Synonyms:	3-methylbut-2-enyl(7H-purin-6-yl)amine [PubChem Synonyms]
Exact Mass:	203.1171 (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:	C10H13N5
InChIKey:	HYVABZIGRDEKCD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	6-alkylaminopurines [C0003454]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCNc1c2c(nc[nH]2)ncn1)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92180
HMDB ID:	HMDB0245646
KEGG ID:	C04083
MetaCyc ID:	CPD-4209
Natural Products Atlas ID:	NP005083
NP-MRD ID(NMR):	NP0006270
Plant Metabolite Hub(Pmhub):	MS000008215

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