5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate (CHEM036060)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:11:50 UTC
Update Date2016-11-09 01:21:25 UTC
Accession NumberCHEM036060
Identification
Common Name5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazoleChEBI
1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazoleChEBI
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylateChEBI
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylateChEBI
5'-Phosphoribosyl-4-carboxy-5-aminoimidazoleChEBI
5'-Phosphoribosyl-5-amino-4-imidazolecarboxylateChEBI
5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylateChEBI
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylic acidGenerator
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylic acidGenerator
5'-Phosphoribosyl-5-amino-4-imidazolecarboxylic acidGenerator
5-amino-1-(5-phospho-D-Ribosyl)imidazole-4-carboxylic acidGenerator
4-Carboxy-5-aminoimidazole ribonucleotideHMDB
5'Phosphoribosyl-4-carboxy-5-aminoimidazoleHMDB
5-Amino-4-carboxyimidazole ribonucleotideHMDB
5-amino-4-Imidazolecarboxylic acid ribonucleotideHMDB, MeSH
5-Aminoimidazole carboxilic acid ribonucleoticeHMDB
5-Aminoimidazole-4-carboxilic acid ribonucleotideHMDB
Carboxyaminoimidazole ribonucleotideHMDB
Carboxy-AIRMeSH, HMDB
AICORMeSH, HMDB
Carboxyaminoimidazole ribotideMeSH, HMDB
CAIRMeSH, HMDB
5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylic acidMeSH, HMDB
1-(5’-Phosphoribosyl)-4-carboxy-5-aminoimidazoleHMDB
1-(5’-Phosphoribosyl)-5-amino-4-carboxyimidazoleHMDB
1-(5’-Phosphoribosyl)-5-amino-4-imidazolecarboxylateHMDB
5-Amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acidHMDB
5-Amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxylic acidHMDB
5-Aminoimidazole 4-carboxylic acid ribonucleotideHMDB
5-Aminoimidazolecarboxylic acid ribonucleotideHMDB
5’-Phosphoribosyl-4-carboxy-5-aminoimidazoleHMDB
5’-Phosphoribosyl-5-amino-4-imidazolecarboxylateHMDB
Chemical FormulaC9H14N3O9P
Average Molecular Mass339.196 g/mol
Monoisotopic Mass339.047 g/mol
CAS Registry NumberNot Available
IUPAC Name5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-4-carboxylic acid
Traditional Name5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazole-4-carboxylic acid
SMILESNC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O
InChI IdentifierInChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
InChI KeyXFVULMDJZXYMSG-ZIYNGMLESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • Imidazole ribonucleoside
  • N-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Imidazole-4-carbonyl group
  • Alkyl phosphate
  • Phosphoric acid ester
  • Aminoimidazole
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Azole
  • Vinylogous amide
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Amino acid
  • Amino acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Primary amine
  • Organonitrogen compound
  • 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 Solubility2.81 g/LALOGPS
logP-2ALOGPS
logP-3.7ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.18ChemAxon
pKa (Strongest Basic)7.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area197.59 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.32 m³·mol⁻¹ChemAxon
Polarizability28.49 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9613000000-2a087bcb710ee7b50b52Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00lu-2923230000-25e41df497cf1b5c9281Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0914000000-87d6bac417ced888900fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1900000000-e298883e772e11c253f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-8900000000-82583bffa17f1262d918Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-8928000000-d296c2812c7b06149794Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-76793052d8d2699d70ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a8b367167e97f6df3690Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0539000000-deee029059e464053ab9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-c7cafadad92d61fbb8a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01u0-7900000000-97962f3ed9f96ac07b6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3009000000-ff79299d0fd8156f9b05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a211e114c93b066eaf36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-bfdd206a6413421623edSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0006273
FooDB IDFDB023871
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID44477
BioCyc IDPHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE
METLIN IDNot Available
PDB IDC2R
Wikipedia LinkNot Available
Chemspider ID144983
ChEBI ID28413
PubChem Compound ID165388
Kegg Compound IDC04751
YMDB IDYMDB00077
ECMDB IDECMDB06273
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available