[dihydroxy(methyl)silyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CED0230558)

Record Information
Version1.0
Creation Date2026-08-26 18:23:15 UTC
Update Date2026-08-26 18:23:15 UTC
SynCED IDCED0230558
Secondary Accession Numbers
  • CHEM274358
Identification
Common Name[dihydroxy(methyl)silyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
ClassSmall Molecule
Description
[dihydroxy(methyl)silyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This organoheterocyclic compound has the formula C10H14N4O6Si and an average molecular weight of 314.33 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H14N4O6Si
Average Molecular MassNot Available
Monoisotopic Mass314.068 g/mol
CAS Registry Number105883-42-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O[Si](C)(O)O
InChI IdentifierInChI=1S/C10H14N4O6Si/c1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)20-21(3,18)19/h5,18-19H,4H2,1-3H3
InChI KeyBPZRBHCWGYQXHF-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
6393.0 Log mg/kg [3600:11000]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
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)
Prediction Confidence Score
0.461
Applicability Domain
0.556
Statistical Significance
0.0037
Supporting Reference Compounds
187
E-value
28.5707
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.438
Applicability Domain
0.556
Statistical Significance
0.001
Supporting Reference Compounds
27
E-value
8.01847
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.556
Statistical Significance
0.0059
Supporting Reference Compounds
221
E-value
45.6196
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.426
Applicability Domain
0.556
Statistical Significance
0.0058
Supporting Reference Compounds
174
E-value
45.2304
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.417
Statistical Significance
0.0234
Supporting Reference Compounds
541
E-value
182.167
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.368
Statistical Significance
0.014
Supporting Reference Compounds
315
E-value
108.911
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.417
Statistical Significance
0.0253
Supporting Reference Compounds
565
E-value
197.192
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.488
Statistical Significance
0.0146
Supporting Reference Compounds
303
E-value
113.971
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.364
Statistical Significance
0.0112
Supporting Reference Compounds
241
E-value
87.3468
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.417
Statistical Significance
0.0344
Supporting Reference Compounds
528
E-value
268.113
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.488
Statistical Significance
0.0148
Supporting Reference Compounds
302
E-value
115.373
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.417
Statistical Significance
0.0278
Supporting Reference Compounds
380
E-value
216.343
5'-3' exonuclease PLD3 structureClick to view 3D structure5'-3' exonuclease PLD3Q8IV08HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.308
Statistical Significance
5.90e-04
Supporting Reference Compounds
1
E-value
4.5931
CCR4-NOT transcription complex subunit 7 structureClick to view 3D structureCCR4-NOT transcription complex subunit 7Q9UIV1HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.306
Statistical Significance
2.50e-04
Supporting Reference Compounds
1
E-value
1.94623
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.352
Statistical Significance
0.0271
Supporting Reference Compounds
391
E-value
210.816
Click to view 3D structureAdenosine receptor A2bP29276Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.556
Statistical Significance
0.0019
Supporting Reference Compounds
36
E-value
14.9471
Endochitinase B1 structureClick to view 3D structureEndochitinase B1Q873X9Neosartorya fumigataPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.38
Statistical Significance
7.00e-05
Supporting Reference Compounds
3
E-value
0.544945
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.279 Low confidence
Statistical Significance
0.0102
Supporting Reference Compounds
125
E-value
79.7176
Click to view 3D structureN-arachidonyl glycine receptorQ14330HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.279 Low confidence
Statistical Significance
0.0032
Supporting Reference Compounds
30
E-value
24.6782
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.403
Statistical Significance
0.0929
Supporting Reference Compounds
536
E-value
723.219
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.488
Statistical Significance
0.0921
Supporting Reference Compounds
406
E-value
717.381
Click to view 3D structureAdenosine receptor A1P47745Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.308
Statistical Significance
0.008
Supporting Reference Compounds
38
E-value
62.4351
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.518
Statistical Significance
0.0072
Supporting Reference Compounds
70
E-value
56.3628
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.385
Statistical Significance
0.2803
Supporting Reference Compounds
1103
E-value
2181.8
Click to view 3D structureAdenosine receptor A3P28647Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.352
Statistical Significance
0.016
Supporting Reference Compounds
71
E-value
124.714
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available