Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38557
Common Name:	N2,N2-Dimethylguanosine
Systematic Name:	9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-6,9-dihydro-3H-purin-6-one
RefMet Name:	N2,N2-Dimethylguanosine
Synonyms:	N,N-Dimethylguanosine [PubChem Synonyms]
Exact Mass:	311.1230 (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:	C12H17N5O5
InChIKey:	RSPURTUNRHNVGF-IOSLPCCCSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine nucleosides [C0000479]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)c1nc2c(c(=O)[nH]1)ncn2[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:	135501639
CHEBI ID:	19289
HMDB ID:	HMDB0004824
Chemspider ID:	83878
METLIN ID:	7086
Plant Metabolite Hub(Pmhub):	MS000008294

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	245.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	138.80 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	9
logP:	-0.32
Molar Refractivity:	77.55
Fraction sp3 Carbons:	0.58
sp3 Carbons:	7

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