Showing metabocard for Urothion (BMDB0002377)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:48 UTC
Update Date2020-04-22 15:10:52 UTC
BMDB IDBMDB0002377
Secondary Accession Numbers
  • BMDB02377
Metabolite Identification
Common NameUrothion
DescriptionUrothion belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Based on a literature review a small amount of articles have been published on Urothion.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-(8CI)-2-amino-7-(1,2-dihydroxyethyl)-6-(methylthio)-thieno[3,2-g]pteridin-4(1H)-oneHMDB
UrothioneHMDB, MeSH
2-amino-7-(1,2-Dihydroxyethyl)-6-(methylthio)thieno(3,2-g)pteridin-4(3H)oneMeSH, HMDB
1-[4-Hydroxy-2-imino-6-(methylsulphanyl)-1H,2H-thieno[3,2-g]pteridin-7-yl]ethane-1,2-diolGenerator, HMDB
UrothionMeSH
Chemical FormulaC11H11N5O3S2
Average Molecular Weight325.367
Monoisotopic Molecular Weight325.030330623
IUPAC Name2-amino-7-(1,2-dihydroxyethyl)-6-(methylsulfanyl)-1H,4H-thieno[3,2-g]pteridin-4-one
Traditional Name2-amino-7-(1,2-dihydroxyethyl)-6-(methylsulfanyl)-1H-thieno[3,2-g]pteridin-4-one
CAS Registry Number19295-31-9
SMILES
CSC1=C(SC2=C1N=C1C(=O)N=C(N)NC1=N2)C(O)CO
InChI Identifier
InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19)
InChI KeyRPUOVNROVSNPBD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Aryl thioether
  • Aminopyrimidine
  • Pyrimidone
  • Alkylarylthioether
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Thiophene
  • 1,2-diol
  • Secondary alcohol
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Alcohol
  • Amine
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point> 360 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.1 mg/mL at pH 6.6Not Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.09ALOGPS
logP0.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.61ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.63 m³·mol⁻¹ChemAxon
Polarizability31.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055g-3191000000-bb188a9be9d62c01a25aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0udi-9318600000-6aff9fb2d196d9c6cbf1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0029000000-15e9975d010dbe4ee4d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvi-1069000000-b60fd516f2b0f363cef3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03kc-1190000000-10aebeaebb39082b382eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-36d96cb87ccd49a6f80eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0980000000-a08956406f3fe53791cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9250000000-c4d9ac25d2c15431f1bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-15e3e7af8ab83497ffe3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0049000000-3b20347799833a4c7716View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01za-0190000000-c58180926e03a7d1eecfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-0069000000-a3698c5a1f4c10641d85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-daddc82b3cc9d646f7fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-2490000000-c6eedf4737d40fdbee1fView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002377
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022985
KNApSAcK IDNot Available
Chemspider ID78342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6653
PubChem Compound86845
PDB IDNot Available
ChEBI ID176463
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available