Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52671
Common Name:	8-azaguanine
Systematic Name:	5-amino-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Synonyms:	3-amino-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,6-trien-5-one; 5-Amino-1,4-dihydro-7H-1,2,3-triazolo(4,5-d)pyrimidin-7-one; 5-Amino-1,6-dihydro-7H-v-triazolo(4,5-d)pyrimidin-7-one; 5-Amino-1H-v-triazolo(d)pyrimidin-7-ol; 5-Amino-7-hydroxy-1H-v-triazolo(d)pyrimidine; 5-amino-1H-triazolo[4,5-d]pyrimidin-7-ol; 8 AG; AZG; Azaguanine; Azaguanine-8; Guanazol; Guanazolo; Pathocidin; Pathocidine [PubChem Synonyms]
Exact Mass:	152.0447 (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:	C4H4N6O
InChIKey:	LPXQRXLUHJKZIE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazolopyrimidines [C0001443]
ClassyFire subclass:	Triazolopyrimidines [C0001443]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c12c(nc(N)[nH]c1=O)[nH]nn2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135403646
CHEBI ID:	63486
HMDB ID:	HMDB0247422
MetaCyc ID:	CPD0-1143
Plant Metabolite Hub(Pmhub):	MS000110073

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	95.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.34 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	-0.79
Molar Refractivity:	36.69
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