Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145389
Common Name:	Dyphylline
Systematic Name:	7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms:	(±)-7-(2,3-dihydroxypropyl)theophylline; (±)-diprophylline; (±)-dyphylline; (1,2-dihydroxy-3-propyl)thiophyllin; 1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine; 7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine; 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 7-(2,3-dihydroxypropyl)theophylline; 7-(?,?-dihydroxypropyl)theophylline; Dihydroxypropyl theopylin; Diprofilina; Diprophylline; Diprophyllinum; Dyphylline [PubChem Synonyms]
Exact Mass:	254.1015 (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:	C10H14N4O4
InChIKey:	KSCFJBIXMNOVSH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Xanthines [C0000247]
Massbank MS spectra:	View MS spectra
SMILES:	Cn1c2c(c(=O)n(C)c1=O)n(CC(CO)O)cn2
Studies:	Available studies(via PubChem CID)

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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