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Record Information
Version1.0
Creation date2011-09-21 00:36:05 UTC
Update date2020-09-17 15:39:20 UTC
Primary IDFDB023871
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
Description5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid, also known as 1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxylate or 5-amino-4-imidazolecarboxylic acid ribonucleotide, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid is a very strong basic compound (based on its pKa).
CAS Number4919-03-3
Structure
Thumb
Synonyms
SynonymSource
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
4-Carboxy-5-aminoimidazole ribonucleotideHMDB
5'Phosphoribosyl-4-carboxy-5-aminoimidazoleHMDB
5-Amino-4-carboxyimidazole ribonucleotideHMDB
5-Amino-4-imidazolecarboxylic acid ribonucleotideHMDB
5-Aminoimidazole carboxilic acid ribonucleoticeHMDB
5-Aminoimidazole-4-carboxilic acid ribonucleotideHMDB
Carboxyaminoimidazole ribonucleotideHMDB
Carboxy-airHMDB
AICORHMDB
Carboxyaminoimidazole ribotideHMDB
CAIRHMDB
5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylic acidHMDB
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
5-amino-1-(5-phospho-D-Ribosyl)imidazole-4-carboxylic acidGenerator
1-(5-O-D-Ribosyl)-5-amino-4-imidazolecarboxylateChEBI
1-(5-O-D-Ribosyl)-5-amino-4-imidazolecarboxylic acidGenerator
1-(5'-Oribosyl)-4-carboxy-5-aminoimidazoleChEBI
1-(5'-Oribosyl)-5-amino-4-carboxyimidazoleChEBI
1-(5'-Oribosyl)-5-amino-4-imidazolecarboxylateChEBI
1-(5'-Oribosyl)-5-amino-4-imidazolecarboxylic acidGenerator
5-amino-1-(5-O-D-Ribosyl)imidazole-4-carboxylateChEBI
5-amino-1-(5-O-D-Ribosyl)imidazole-4-carboxylic acidChEBI
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acidhmdb
5-amino-4-carboxyimidazole ribonucleotidehmdb
5'-Oribosyl-4-carboxy-5-aminoimidazoleChEBI
5'-Oribosyl-5-amino-4-imidazolecarboxylateChEBI
5'-Oribosyl-5-amino-4-imidazolecarboxylic acidGenerator
5'Oribosyl-4-carboxy-5-aminoimidazoleHMDB
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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14N3O9P
IUPAC name5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-4-carboxylic acid
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
Isomeric SMILESNC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O
Average Molecular Weight339.1959
Monoisotopic Molecular Weight339.046765573
Classification
Description Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCholestane steroids
Direct ParentCholesterols and derivatives
Alternative Parents
Substituents
  • Cholesterol
  • Cholesterol-skeleton
  • 25-hydroxysteroid
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • 7-hydroxysteroid
  • Hydroxysteroid
  • 3-beta-hydroxy-delta-5-steroid
  • 3-beta-hydroxysteroid
  • Delta-5-steroid
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9613000000-2a087bcb710ee7b50b52Spectrum
Predicted GC-MS5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00lu-2923230000-25e41df497cf1b5c9281Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0914000000-87d6bac417ced888900fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1900000000-e298883e772e11c253f0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-8900000000-82583bffa17f1262d918Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-8928000000-d296c2812c7b06149794Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-76793052d8d2699d70ddSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a8b367167e97f6df3690Spectrum
NMRNot Available
ChemSpider ID144983
ChEMBL IDNot Available
KEGG Compound IDC04751
Pubchem Compound ID165388
Pubchem Substance IDNot Available
ChEBI ID28413
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06273
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID44477
KNApSAcK IDNot Available
HET IDC2R
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Multifunctional protein ADE2PAICSP22234
Pathways
NameSMPDB LinkKEGG Link
Purine MetabolismSMP00050 map00230
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference