5-Aminoimidazole ribonucleotide (CED0005016)

Record Information
Version1.0
Creation Date2016-05-26 05:30:54 UTC
Update Date2026-04-06 12:40:17 UTC
SynCED IDCED0005016
Secondary Accession Numbers
  • CHEM035132
Identification
Common Name5-Aminoimidazole ribonucleotide
ClassSmall Molecule
Description
5-Aminoimidazole ribonucleotide belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. It has the formula C8H14N3O7P and an average molecular weight of 295.19 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(5'-Phosphoribosyl)-5-aminoimidazoleChEBI
1-(5-Phospho-D-ribosyl)-5-aminoimidazoleChEBI
5'-Phosphoribosyl-5-aminoimidazoleChEBI
5-Amino-1-beta-D-ribofuranosyl-5'-(dihydrogen phosphate)-imidazoleChEBI
5-Amino-1-ribofuranosylimidazole 5'-phosphateChEBI
AIRChEBI
Aminoimidazole ribonucleotideChEBI
Aminoimidazole ribotideChEBI
PhosphoribosylaminoimidazoleChEBI
5-Amino-1-(5-phospho-D-ribosyl)imidazoleKegg
5-Amino-1-(5-phospho-beta-D-ribosyl)imidazoleKegg
5-Amino-1-b-D-ribofuranosyl-5'-(dihydrogen phosphate)-imidazoleGenerator
5-Amino-1-b-D-ribofuranosyl-5'-(dihydrogen phosphoric acid)-imidazoleGenerator
5-Amino-1-beta-D-ribofuranosyl-5'-(dihydrogen phosphoric acid)-imidazoleGenerator
5-Amino-1-β-D-ribofuranosyl-5'-(dihydrogen phosphate)-imidazoleGenerator
5-Amino-1-β-D-ribofuranosyl-5'-(dihydrogen phosphoric acid)-imidazoleGenerator
5-Amino-1-ribofuranosylimidazole 5'-phosphoric acidGenerator
5-Amino-1-(5-phospho-b-D-ribosyl)imidazoleGenerator
5-Amino-1-(5-phospho-β-D-ribosyl)imidazoleGenerator
5-Aminoimidazole ribotideHMDB
Aminoimidazole ribotide, (beta-D-ribofuranosyl)-isomerHMDB
Aminoimidazole ribotide, (alpha-D-ribofuranosyl)-isomerHMDB
Aminoimidazole ribotide, phosphonoribofuranosyl-isomerHMDB
Chemical FormulaC8H14N3O7P
Average Molecular Mass295.186 g/mol
Monoisotopic Mass295.057 g/mol
CAS Registry Number25635-88-5
IUPAC Name{[(2R,3S,4R,5R)-5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional Name5-aminoimidazole ribotide
SMILESNC1=CN=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
InChI IdentifierInChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
InChI KeyPDACUKOKVHBVHJ-XVFCMESISA-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
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Aminoimidazole
  • Alkyl phosphate
  • Phosphoric acid ester
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Heteroaromatic compound
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Primary amine
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic Effects
  • red colour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.38 g/LALOGPS
logP-2.3ALOGPS
logP-4.3ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area160.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.44 m³·mol⁻¹ChemAxon
Polarizability24.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0002-9310000000-83cf50bc3f675ec17ccbNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01vk-9314000000-ed8269ba053b2e3a4fc4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9130000000-143cf7dfaf8cc77d6280Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-26b4d68163a88586005bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-87449f0e16a1690c4873Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0036-9160000000-50e60dc03e3bb2050636Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0059-9000000000-797c3e0faf96fe4330aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-9e3a71c432cedbcd3892Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-2490000000-7dd58fcac26f75e7c46fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-6dd5f8e7028cd1ab65d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-7542d4d80a10b03631f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-9080000000-e3666a5af349af6427f9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-2dd173dfe9a30642b89dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-7c5243a801196e080ddbNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3705.0 Log mg/kg [2100:6600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Embolism, AirAssociated With?Not AvailableNot AvailablePMC6044138
Exposure Sources
Source IDSourceSectorReference
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC3153656
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00777Feed SolutionAgriculture & land managementPMC8620702
CEDs01500Coffee PulpFood, food processing & cookwarePMC12786000
CEDs01604Bread DoughFood, food processing & cookwarePMC7786530
CEDs01879ResinIndustrial manufacturing & chemical processingPMC9610027
CEDs01882RubberIndustrial manufacturing & chemical processingPMC7998452
CEDs01886PlasticIndustrial manufacturing & chemical processingPMC7767048
CEDs02255WaterAquatic systems & sedimentsPMC9309596 , PMC12125087
CEDs02281Water SampleAquatic systems & sedimentsPMC11923036
CEDs02589AirAir, dust & atmospheric transportPMC10459409
CEDs02744ConcreteBuilding & ConstructionPMC7558358 , PMC7558358
CEDs02751Cement PasteBuilding & ConstructionPMC7558358
CEDs02779Insulation MaterialBuilding & ConstructionPMC11466305
CEDs02906Paper SubstratePaper, pulp & fiber productsPMC11202065
CEDs03220FabricTextiles, leather & furnishingsPMC6788208
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMultifunctional protein ADE2P38024Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.544
Applicability Domain
0.544
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Orotidine phosphate decarboxylase structureClick to view 3D structureOrotidine phosphate decarboxylaseQ8T6J6Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.527
Applicability Domain
0.527
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Click to view 3D structureAMP deaminase 1P81072Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.527
Applicability Domain
0.611
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)
Prediction Confidence Score
0.522
Applicability Domain
0.6
Statistical Significance
8.10e-04
Supporting Reference Compounds
42
E-value
6.30579
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)
Prediction Confidence Score
0.514
Applicability Domain
0.6
Statistical Significance
8.60e-04
Supporting Reference Compounds
44
E-value
6.69503
Click to view 3D structureP2Y purinoceptor 1P49652Meleagris gallopavoPredicted (SEA)
Prediction Confidence Score
0.513
Applicability Domain
0.6
Statistical Significance
4.20e-04
Supporting Reference Compounds
19
E-value
3.26967
Heat shock cognate 71 kDa protein structureClick to view 3D structureHeat shock cognate 71 kDa proteinP19120Bos taurusPredicted (SEA)
Prediction Confidence Score
0.508
Applicability Domain
0.508
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
Sensor protein kinase WalK structureClick to view 3D structureSensor protein kinase WalKQ9RDT3Staphylococcus aureusPredicted (SEA)
Prediction Confidence Score
0.508
Applicability Domain
0.508
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
5-hydroxymethyl-dUMP N-hydrolase structureClick to view 3D structure5-hydroxymethyl-dUMP N-hydrolaseO35820Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.5
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
P2X purinoceptor 1 structureClick to view 3D structureP2X purinoceptor 1P51575HumansPredicted (SEA)
Prediction Confidence Score
0.494
Applicability Domain
0.508
Statistical Significance
5.10e-04
Supporting Reference Compounds
35
E-value
3.97031
P2X purinoceptor 3 structureClick to view 3D structureP2X purinoceptor 3P56373HumansPredicted (SEA)
Prediction Confidence Score
0.488
Applicability Domain
0.5
Statistical Significance
5.20e-04
Supporting Reference Compounds
51
E-value
4.04816
Click to view 3D structureP2Y purinoceptor 12Q9EPX4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.482
Applicability Domain
0.508
Statistical Significance
4.00e-04
Supporting Reference Compounds
11
E-value
3.11397
Click to view 3D structureP2Y purinoceptor 11Q96G91HumansPredicted (SEA)
Prediction Confidence Score
0.478
Applicability Domain
0.508
Statistical Significance
4.90e-04
Supporting Reference Compounds
13
E-value
3.81461
Click to view 3D structureP2Y purinoceptor 1P49651Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
0.5
Statistical Significance
3.70e-04
Supporting Reference Compounds
9
E-value
2.88042
Click to view 3D structure2-5A-dependent ribonucleaseQ05921Mus musculusPredicted (SEA)
Prediction Confidence Score
0.472
Applicability Domain
0.516
Statistical Significance
1.70e-04
Supporting Reference Compounds
2
E-value
1.32344
ADP-ribose glycohydrolase MACROD1 structureClick to view 3D structureADP-ribose glycohydrolase MACROD1Q9BQ69HumansPredicted (SEA)
Prediction Confidence Score
0.469
Applicability Domain
0.469
Statistical Significance
5.30e-04
Supporting Reference Compounds
1
E-value
4.12601
ADP-ribose glycohydrolase MACROD2 structureClick to view 3D structureADP-ribose glycohydrolase MACROD2A1Z1Q3HumansPredicted (SEA)
Prediction Confidence Score
0.469
Applicability Domain
0.469
Statistical Significance
5.30e-04
Supporting Reference Compounds
1
E-value
4.12601
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 1P22413HumansPredicted (SEA)
Prediction Confidence Score
0.466
Applicability Domain
0.484
Statistical Significance
3.20e-04
Supporting Reference Compounds
29
E-value
2.49118
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.462
Applicability Domain
0.508
Statistical Significance
4.90e-04
Supporting Reference Compounds
21
E-value
3.81461
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)
Prediction Confidence Score
0.448
Applicability Domain
0.5
Statistical Significance
5.90e-04
Supporting Reference Compounds
36
E-value
4.5931
Click to view 3D structureS-adenosylmethionine synthase isoform type-2P18298Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.448
Applicability Domain
0.448
Statistical Significance
5.80e-04
Supporting Reference Compounds
1
E-value
4.51525
Genome polyprotein structureClick to view 3D structureGenome polyproteinP03300Poliovirus type 1 (strain Mahoney)Predicted (SEA)
Prediction Confidence Score
0.448
Applicability Domain
0.448
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Click to view 3D structureGTP:AMP phosphotransferase AK3, mitochondrialP29411Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.447
Applicability Domain
0.5
Statistical Significance
5.90e-04
Supporting Reference Compounds
2
E-value
4.5931
5'-nucleotidase structureClick to view 3D structure5'-nucleotidaseP21589HumansPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.508
Statistical Significance
6.80e-04
Supporting Reference Compounds
26
E-value
5.29375
AMP deaminase structureClick to view 3D structureAMP deaminaseO80452Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.443
Applicability Domain
0.443
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0001235
FooDB IDFDB022504
Phenol Explorer IDNot Available
KNApSAcK IDC00019655
BiGG ID41727
BioCyc ID5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE
METLIN ID6097
PDB IDNot Available
Wikipedia Link5-Aminoimidazole_ribotide
Chemspider ID141854
ChEBI ID138560
PubChem Compound ID161500
Kegg Compound IDC03373
YMDB IDYMDB00065
ECMDB IDECMDB01235
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available