Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56086
Common Name:	Tebupirimfos
Systematic Name:	O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate
RefMet Name:	Tebupirimfos
Synonyms:	O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) phosphorothioate; O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate; Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester; Phostebupirim; Tebupirimphos [PubChem Synonyms]
Exact Mass:	318.1167 (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:	C13H23N2O3PS
InChIKey:	AWYOMXWDGWUJHS-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic thiophosphoric acids and derivatives [C0001303]
ClassyFire subclass:	Thiophosphoric acid esters [C0001572]
ClassyFire direct parent:	Pyrimidinyl phosphorothioates [C0004771]
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OC(C)C)Oc1cnc(C(C)(C)C)nc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	93516
CHEBI ID:	38951
HMDB ID:	HMDB0258766
EPA CompTox DB:	DTXCID9012482
Plant Metabolite Hub(Pmhub):	MS000000810

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	288.99 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.47 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	5.06
Molar Refractivity:	84.72
Fraction sp3 Carbons:	0.69
sp3 Carbons:	9

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