2-(2-amino-6-oxo-1h-purin-9-yl)ethoxymethylphosphonic acid (CED0210988)

Record Information
Version1.0
Creation Date2026-08-24 13:37:29 UTC
Update Date2026-08-24 13:37:29 UTC
SynCED IDCED0210988
Secondary Accession Numbers
  • CHEM250078
Identification
Common Name2-(2-amino-6-oxo-1h-purin-9-yl)ethoxymethylphosphonic acid
ClassSmall Molecule
Description
2-(2-amino-6-oxo-1h-purin-9-yl)ethoxymethylphosphonic acid belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This organoheterocyclic compound has the formula C8H12N5O5P and an average molecular weight of 289.19 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H12N5O5P
Average Molecular Mass289.190 g/mol
Monoisotopic Mass289.058 g/mol
CAS Registry Number114088-58-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChI KeyNZVORGQIEFTOQZ-UHFFFAOYSA-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
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2912.0 Log mg/kg [1600:5200]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
Exposure Sources
Source IDSourceSectorReference
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Purine nucleoside phosphorylase structureClick to view 3D structurePurine nucleoside phosphorylaseP00491HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.361
Statistical Significance
3.20e-04
Supporting Reference Compounds
19
E-value
2.49118
Xanthine-guanine phosphoribosyltransferase structureClick to view 3D structureXanthine-guanine phosphoribosyltransferaseP0A9M5Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.412
Statistical Significance
1.10e-04
Supporting Reference Compounds
2
E-value
0.856341
Hypoxanthine-guanine phosphoribosyltransferase structureClick to view 3D structureHypoxanthine-guanine phosphoribosyltransferaseP00492HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.361
Statistical Significance
1.70e-04
Supporting Reference Compounds
7
E-value
1.32344
Hypoxanthine-guanine phosphoribosyltransferase structureClick to view 3D structureHypoxanthine-guanine phosphoribosyltransferaseP9WHQ9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.292 Low confidence
Statistical Significance
7.40e-04
Supporting Reference Compounds
3
E-value
5.76084
Hypoxanthine-guanine-xanthine phosphoribosyltransferase structureClick to view 3D structureHypoxanthine-guanine-xanthine phosphoribosyltransferaseP20035Plasmodium falciparum (isolate FCR-3 / Gambia)Predicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.253 Low confidence
Statistical Significance
7.20e-04
Supporting Reference Compounds
1
E-value
5.60514
Alpha-1-antichymotrypsin structureClick to view 3D structureAlpha-1-antichymotrypsinP01011HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.253 Low confidence
Statistical Significance
9.60e-04
Supporting Reference Compounds
1
E-value
7.47353
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.375
Statistical Significance
0.0185
Supporting Reference Compounds
79
E-value
144.255
Click to view 3D structurePurine nucleoside phosphorylaseP85973Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.361
Statistical Significance
3.70e-04
Supporting Reference Compounds
6
E-value
2.88042
DNA polymerase subunit gamma-1 structureClick to view 3D structureDNA polymerase subunit gamma-1P54098HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.319
Statistical Significance
0.0016
Supporting Reference Compounds
8
E-value
12.1445
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.219 Low confidence
Statistical Significance
0.222
Supporting Reference Compounds
221
E-value
1728.02
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.219 Low confidence
Statistical Significance
0.2856
Supporting Reference Compounds
187
E-value
2223.45
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.213 Low confidence
Statistical Significance
0.2282
Supporting Reference Compounds
174
E-value
1776.29
Click to view 3D structureDNA polymerase III subunit alphaO34623Bacillus subtilis (strain 168)Predicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.237 Low confidence
Statistical Significance
0.0059
Supporting Reference Compounds
2
E-value
46.3203
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.213 Low confidence
Statistical Significance
0.4646
Supporting Reference Compounds
303
E-value
3616.95
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.213 Low confidence
Statistical Significance
0.4283
Supporting Reference Compounds
302
E-value
3334.52
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.219 Low confidence
Statistical Significance
0.1167
Supporting Reference Compounds
72
E-value
908.812
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.219 Low confidence
Statistical Significance
0.0222
Supporting Reference Compounds
27
E-value
173.137
5'-nucleotidase structureClick to view 3D structure5'-nucleotidaseP21589HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.221 Low confidence
Statistical Significance
0.0133
Supporting Reference Compounds
26
E-value
103.539
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.213 Low confidence
Statistical Significance
0.5682
Supporting Reference Compounds
391
E-value
4423.47
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 1P22413HumansPredicted (SEA)
Prediction Confidence Score
0.199
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0737
Supporting Reference Compounds
29
E-value
573.827
B-cell antigen receptor complex-associated protein beta chain structureClick to view 3D structureB-cell antigen receptor complex-associated protein beta chainP40259HumansPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.198 Low confidence
Statistical Significance
0.0061
Supporting Reference Compounds
1
E-value
47.3323
Pyridoxine-5'-phosphate oxidase structureClick to view 3D structurePyridoxine-5'-phosphate oxidaseQ9NVS9HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.197 Low confidence
Statistical Significance
5.70e-04
Supporting Reference Compounds
1
E-value
4.43741
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.2 Low confidence
Statistical Significance
0.1036
Supporting Reference Compounds
42
E-value
806.207
P2X purinoceptor 3 structureClick to view 3D structureP2X purinoceptor 3P56373HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.208 Low confidence
Statistical Significance
0.1495
Supporting Reference Compounds
51
E-value
1163.69
Click to view 3D structureSerine/threonine protein kinase UL97P16788HHV-5Predicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.194 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.366
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available