Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37586
Common Name:	2-Phenylaminoadenosine
Systematic Name:	2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
RefMet Name:	2-Phenylaminoadenosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	358.1390 (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:	C16H18N6O4
InChIKey:	SCNILGOVBBRMBK-UHFFFAOYSA-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:	c1ccc(cc1)Nc1nc(c2c(n1)n(cn2)C1C(C(C(CO)O1)O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1585
CHEBI ID:	91804
HMDB ID:	HMDB0001069
Chemspider ID:	1528
METLIN ID:	5981
NP-MRD ID(NMR):	NP0000737

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