(2s)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid (CED0155207)

Record Information
Version1.0
Creation Date2026-08-20 05:29:25 UTC
Update Date2026-08-20 05:29:25 UTC
Accession NumberCHEM201126
Identification
Common Name(2s)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
ClassSmall Molecule
Description
(2s)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative has the chemical formula C20H21N5O6 and an average molecular weight of 427.40 g/mol. The compound has been identified in four recorded sources. These include household cleaning and consumer products, specifically soap dispensers, as well as electrical and electronic equipment, including electric hearing aids, antennas, and line transmission systems.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC20H21N5O6
Average Molecular Mass427.400 g/mol
Monoisotopic Mass427.149 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
InChI KeyWBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Chemical Taxonomy
ClassificationNot classified
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 EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03gi-0246900000-9b9a6f2801d94d2fffe6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0495100000-f1b1bf26665f0114be33Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0wn9-1980000000-07ea4a61da4f865d47aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0104900000-72712d99fc158d636807Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-3249500000-024444c2ce618e7f3182Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6y-8491000000-6beeb7203bcd05cc481bNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2148.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP00374HumansPredicted (SEA)8.64126
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP00381Lactobacillus caseiPredicted (SEA)6.15009
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)2.80257
Trifunctional purine biosynthetic protein adenosine-3 structureClick to view 3D structureTrifunctional purine biosynthetic protein adenosine-3P22102HumansPredicted (SEA)1.63483
Click to view 3D structureBifunctional dihydrofolate reductase-thymidylate synthaseQ07422Toxoplasma gondiiPredicted (SEA)7.47353
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP0ABQ4Escherichia coli (strain K12)Predicted (SEA)5.83869
Click to view 3D structureThymidylate synthaseC3SWJ7Escherichia coliPredicted (SEA)1.40129
Click to view 3D structureDihydrofolate reductaseP00375Mus musculusPredicted (SEA)2.88042
Click to view 3D structureThymidylate synthaseP07607Mus musculusPredicted (SEA)3.89246
Click to view 3D structureProton-coupled folate transporterQ96NT5HumansPredicted (SEA)1.47914
Folate receptor alpha structureClick to view 3D structureFolate receptor alphaP15328HumansPredicted (SEA)1.47914
Reduced folate transporter structureClick to view 3D structureReduced folate transporterP41440HumansPredicted (SEA)1.71268
Bifunctional purine biosynthesis protein ATIC structureClick to view 3D structureBifunctional purine biosynthesis protein ATICP31939HumansPredicted (SEA)1.40129
Folate receptor beta structureClick to view 3D structureFolate receptor betaP14207HumansPredicted (SEA)1.01204
Click to view 3D structureTrifunctional purine biosynthetic protein adenosine-3Q64737Mus musculusPredicted (SEA)2.56902
Click to view 3D structureThymidylate synthaseP45352Rattus norvegicusPredicted (SEA)1.40129
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP16184Pneumocystis cariniiPredicted (SEA)9.809
Click to view 3D structureDihydrofolate reductaseQ920D2Rattus norvegicusPredicted (SEA)13.0787
Click to view 3D structureBifunctional purine biosynthesis protein ATICQ9CWJ9Mus musculusPredicted (SEA)2.10193
Click to view 3D structureFolylpolyglutamate synthase, mitochondrialP48760Mus musculusPredicted (SEA)3.19182
Dihydrofolate synthase/folylpolyglutamate synthase structureClick to view 3D structureDihydrofolate synthase/folylpolyglutamate synthaseP08192Escherichia coli (strain K12)Predicted (SEA)1.71268
Click to view 3D structureDihydrofolate reductaseP00380Enterococcus faeciumPredicted (SEA)4.43741
Click to view 3D structureSolute carrier organic anion transporter family member 1A3P70502Rattus norvegicusPredicted (SEA)2.95827
Click to view 3D structureThymidylate synthase (EC 2.1.1.45) (TS) (TSase)E2QDN0Escherichia coliPredicted (SEA)2.10193
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP04818HumansPredicted (SEA)2.41333
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available