Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38809
Common Name:	N2-Methylguanine
Systematic Name:	2-(methylamino)-6,7-dihydro-3H-purin-6-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	165.0651 (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:	C6H7N5O
InChIKey:	SGSSKEDGVONRGC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Hypoxanthines [C0000246]
SMILES:	CNc1[nH]c2c(c(=O)n1)[nH]cn2
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135426867
HMDB ID:	HMDB0006040
KEGG ID:	C04153
Chemspider ID:	23213
Plant Metabolite Hub(Pmhub):	MS000119277

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	119.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.46 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	0.27
Molar Refractivity:	44.03
Fraction sp3 Carbons:	0.17
sp3 Carbons:	1

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