Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37871
Common Name:	1-Methylguanosine
Systematic Name:	2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one
RefMet Name:	1-Methylguanosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	297.1073 (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:	C11H15N5O5
InChIKey:	UTAIYTHAJQNQDW-KQYNXXCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine nucleosides [C0000479]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1c(=O)c2c(nc1N)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	96373
CHEBI ID:	19062
HMDB ID:	HMDB0001563
KEGG ID:	C04545
Chemspider ID:	86996
METLIN ID:	6324
NP-MRD ID(NMR):	NP0000788
Plant Metabolite Hub(Pmhub):	MS000007945

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	228.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	150.72 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	9
logP:	-0.63
Molar Refractivity:	72.32
Fraction sp3 Carbons:	0.55
sp3 Carbons:	6

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