Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51657
Common Name:	N(6),N(6)-dimethyladenosine
Systematic Name:	N,N-dimethyladenosine
RefMet Name:	N(6),N(6)-Dimethyladenosine
Synonyms:	6-(Dimethylamino)purine ribonucleoside; 6-(Dimethylamino)purine riboside; 6-Dimethyladenosine; 6-Dimethylaminopurine D-riboside; 6-N-Dimethyladenosine; N(6),N(6)-Dimethyladenosine; N,N-Dimethyladenosine; N6-Dimethyladenosine [PubChem Synonyms]
Exact Mass:	295.1281 (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:	C12H17N5O4
InChIKey:	WVGPGNPCZPYCLK-WOUKDFQISA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleosides
ClassyFire subclass:	Purine nucleosides
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN(C)c1c2c(ncn1)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:	440004
CHEBI ID:	28284
Marine Natural Products DB:	CMNPD28554

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.