phosphoribulosylformimino-AICAR-P (CHEM042371)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:00:09 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042371
Identification
Common Namephosphoribulosylformimino-AICAR-P
ClassSmall Molecule
DescriptionPhosphoribulosylformimino-aicar-p is a member of the class of compounds known as 1-ribosyl-imidazolecarboxamides. 1-ribosyl-imidazolecarboxamides are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. Phosphoribulosylformimino-aicar-p is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Phosphoribulosylformimino-aicar-p can be found in a number of food items such as anise, buffalo currant, avocado, and borage, which makes phosphoribulosylformimino-aicar-p a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H21N5O15P2
Average Molecular Mass573.303 g/mol
Monoisotopic Mass573.053 g/mol
CAS Registry NumberNot Available
IUPAC Name5-({[(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)amino]methylidene}amino)-2,3-dihydroxy-4-oxopentyl phosphate
Traditional Name5-({[(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}imidazol-4-yl)amino]methylidene}amino)-2,3-dihydroxy-4-oxopentyl phosphate
SMILESNC(=O)C1=C(NC=NCC(=O)C(O)C(O)COP([O-])([O-])=O)N(C=N1)C1OC(COP([O-])([O-])=O)C(O)C1O
InChI IdentifierInChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4
InChI KeyBLKFNHOCHNCLII-UHFFFAOYSA-J
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassImidazole ribonucleosides and ribonucleotides
Sub Class1-ribosyl-imidazolecarboxamides
Direct Parent1-ribosyl-imidazolecarboxamides
Alternative Parents
Substituents
  • 1-ribosyl-imidazolecarboxamide
  • Pentose phosphate
  • Pentose-5-phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • 2-heteroaryl carboxamide
  • Imidazole-4-carbonyl group
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Acyloin
  • Beta-hydroxy ketone
  • Phosphoric acid ester
  • Alkyl phosphate
  • Monosaccharide
  • Tetrahydrofuran
  • Alpha-hydroxy ketone
  • Imidazole
  • Vinylogous amide
  • Azole
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Secondary alcohol
  • Formamidine
  • Amidine
  • Carboxylic acid amidine
  • Oxacycle
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 Solubility7.35 g/LALOGPS
logP-1.6ALOGPS
logP-7.5ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.03ChemAxon
pKa (Strongest Basic)4.75ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area337.36 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity111.49 m³·mol⁻¹ChemAxon
Polarizability47.9 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDFDB031114
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 ID74316730
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available