Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52309
Common Name:	3H-imidazo[2,1-i]purine
Systematic Name:	1H-imidazo[2,1-f]purine
Synonyms:	[PubChem Synonyms]
Exact Mass:	159.0545 (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:	C7H5N5
InChIKey:	OGVOXGPIHFKUGM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Purines and purine derivatives [C0000245]
SMILES:	c1cn2cnc3c(c2n1)nc[nH]3
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	104994
CHEBI ID:	29146
HMDB ID:	HMDB0244259
MetaCyc ID:	CPD0-1927

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	0
van der Waals Molecular volume:	101.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.87 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	0.45
Molar Refractivity:	42.57
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

REACTOME pathways containing this metabolite

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