5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate (CHEM042067)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:48:50 UTC
Update Date2016-11-09 01:22:36 UTC
Accession NumberCHEM042067
Identification
Common Name5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate
ClassSmall Molecule
DescriptionConjugate base of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acidGenerator
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylateMetaCyc
OHCUMetaCyc
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylic acidGenerator
Chemical FormulaC5H5N4O5
Average Molecular Mass201.119 g/mol
Monoisotopic Mass201.027 g/mol
CAS Registry NumberNot Available
IUPAC Name2,5-dihydroxy-4-[(C-hydroxycarbonimidoyl)imino]-4,5-dihydro-1H-imidazole-5-carboxylate
Traditional Name2,4-dihydroxy-5-(C-hydroxycarbonimidoylimino)-3H-imidazole-4-carboxylate
SMILESOC(=N)N=C1N=C(O)NC1(O)C([O-])=O
InChI IdentifierInChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1
InChI KeyWHKYNCPIXMNTRQ-UHFFFAOYSA-M
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
  • 3-imidazoline
  • Carbonic acid derivative
  • Urea
  • Alkanolamine
  • Amidine
  • Carboxylic acid amidine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility1.35 g/LALOGPS
logP-1.3ALOGPS
logP-1.8ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)2.14ChemAxon
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.42 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.16 m³·mol⁻¹ChemAxon
Polarizability15.84 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bu3-0900000000-50dfe90f88f8bae0a214Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0910-9500000000-41aae9b775c01442317fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9100000000-1958095b9862759bb5baSpectrum
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 IDHMDB0304214
FooDB IDFDB030568
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20016217
ChEBI ID58639
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available