Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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-ZCFIWIBFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Xanthines [C0000247]
MoNA MS spectra:	View MS spectra
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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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	203.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	102.28 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	0.16
Molar Refractivity:	64.53
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

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