Metabolomics Structure Database

 
MW REGNO: 60821
Common Name:(R)-dyphylline
Systematic Name:7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
RefMet Name:Dyphylline
Synonyms:(R)-diprophylline; 1,3-dimethyl-7-[(2R)-2,3-dihydroxypropyl]xanthine; 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylxanthine; 7-[(2R)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 7-[(2R)-2,3-dihydroxypropyl]theophylline; [(2R)-1,2-dihydroxy-3-propyl]thiophyllin [PubChem Synonyms]
Exact Mass:
254.1015 (neutral)    Calculate m/z:
Formula:C10H14N4O4
InChIKey:KSCFJBIXMNOVSH-ZCFIWIBFSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Xanthines [C0000247]
SMILES:Cn1c2c(c(=O)n(C)c1=O)n(C[C@H](CO)O)cn2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:688353
CHEBI ID:59846
HMDB ID:HMDB0014789
Plant Metabolite Hub(Pmhub):MS000001289

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

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