2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1,2-diazenediyl)bis- (CHEM043218)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:42:47 UTC
Update Date2016-11-09 01:22:53 UTC
Accession NumberCHEM043218
Identification
Common Name2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1,2-diazenediyl)bis-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Azo barbitateGenerator
Azo barbitic acidGenerator
Chemical FormulaC8H6N6O6
Average Molecular Mass282.172 g/mol
Monoisotopic Mass282.035 g/mol
CAS Registry Number25157-64-6
IUPAC Name5-[2-(4,6-dihydroxy-2-oxo-2,5-dihydropyrimidin-5-yl)diazen-1-yl]-4,6-dihydroxy-2,5-dihydropyrimidin-2-one
Traditional Name5-[2-(4,6-dihydroxy-2-oxo-5H-pyrimidin-5-yl)diazen-1-yl]-4,6-dihydroxy-5H-pyrimidin-2-one
SMILESOC1=NC(=O)N=C(O)C1N=NC1C(O)=NC(=O)N=C1O
InChI IdentifierInChI=1S/C8H6N6O6/c15-3-1(4(16)10-7(19)9-3)13-14-2-5(17)11-8(20)12-6(2)18/h1-2H,(H2,9,10,15,16,19)(H2,11,12,17,18,20)
InChI KeyLCGWXMONLSJYQR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Barbiturate
  • N-acyl urea
  • Pyrimidone
  • Ureide
  • 1,3-diazinane
  • Pyrimidine
  • 1,3-dicarbonyl compound
  • Dicarboximide
  • Urea
  • Carbonic acid derivative
  • Azo compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP0.02ALOGPS
logP-1.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area189.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.18 m³·mol⁻¹ChemAxon
Polarizability22.1 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-80f7f05a0e1eb0875d3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0290000000-7684a14afcf5465abcefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5900000000-1cef7e6e66f557337585Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-1390000000-9cc51f046445c60f7ecdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-39a539c98a8e234f68e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6bc2d1bd6763ff56ec5cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID15451086
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available