Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42895
Common Name:	Bosentan
Systematic Name:	4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	551.1839 (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:	C27H29N5O6S
InChIKey:	GJPICJJJRGTNOD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Bipyrimidines and oligopyrimidines [C0001978]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1c(c(nc(c2ncccn2)n1)OCCO)Oc1ccccc1OC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	104865
CHEBI ID:	51450
HMDB ID:	HMDB0014699
Chemspider ID:	94651
EPA CompTox DB:	DTXCID5026627
Plant Metabolite Hub(Pmhub):	MS000007860

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