[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CED0064688)

Record Information
Version1.0
Creation Date2026-08-18 01:59:36 UTC
Update Date2026-08-18 01:59:36 UTC
Accession NumberCHEM148099
Identification
Common Name[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
ClassSmall Molecule
Description
[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate belongs to the pyrimidine deoxyribonucleotides, a subclass of pyrimidine nucleotides within the organic compounds. With an average molecular weight of 507.18 g/mol, [[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is a heavy molecule. This compound has the chemical formula C10H16N5O13P3. It has been found in or released from one recorded source, which is food, food processing & cookware, specifically in the preparation of malt.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H16N5O13P3
Average Molecular Mass507.180 g/mol
Monoisotopic Mass506.996 g/mol
CAS Registry Number92586-35-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChI KeyGLWHPRRGGYLLRV-XLPZGREQSA-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 GC-MSPredicted GC-MS Spectrumsplash10-00os-9734500000-4479f590a2a4eec95eadNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-92517299d30bbe963ab7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-3900000000-dfab5ffa817eef5332c3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-7910000000-8662d91043127bbfe45bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bvi-0210920000-6626c7d766b23ffde67dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03fr-9230100000-befc77ca87808a5031ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9310000000-43b31083f58bfcdc7929Not 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
5354.0Log mg/kg[3000:9500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
547Preparation Of MaltFood, food processing & cookwareNot Available
Pathways
2 pathways
Zidovudine Action Pathway
Zidovudine Action Pathway
Zidovudine Anti-Viral Action Pathway
Zidovudine Anti-Viral Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DNA polymerase delta catalytic subunit structureClick to view 3D structureDNA polymerase delta catalytic subunitP28340HumansPredicted (SEA)0.0778492
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)0.155698
DNA polymerase beta structureClick to view 3D structureDNA polymerase betaP06746HumansPredicted (SEA)0.155698
Genome polyprotein structureClick to view 3D structureGenome polyproteinP03300Poliovirus type 1 (strain Mahoney)Predicted (SEA)2.49118
DNA polymerase subunit gamma-1 structureClick to view 3D structureDNA polymerase subunit gamma-1P54098HumansPredicted (SEA)0.0778492
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)7.31783
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)22.1092
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)8.01847
Click to view 3D structureThymidine kinase, cytosolicP27158Rattus norvegicusPredicted (SEA)2.72472
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)33.9423
Thymidylate kinase structureClick to view 3D structureThymidylate kinaseP9WKE1Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)1.79053
P2X purinoceptor 3 structureClick to view 3D structureP2X purinoceptor 3P56373HumansPredicted (SEA)32.4631
P2X purinoceptor 1 structureClick to view 3D structureP2X purinoceptor 1P51575HumansPredicted (SEA)27.3251
Click to view 3D structureP2Y purinoceptor 11Q96G91HumansPredicted (SEA)23.4326
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)11.1324
Click to view 3D structureP2Y purinoceptor 1P49652Meleagris gallopavoPredicted (SEA)27.0915
Click to view 3D structureHeat shock cognate 71 kDa proteinP19120Bos taurusPredicted (SEA)25.3788
Click to view 3D structureSensor protein kinase WalKQ9RDT3Staphylococcus aureusPredicted (SEA)25.3788
Click to view 3D structureP2Y purinoceptor 1P49651Rattus norvegicusPredicted (SEA)23.744
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4Q99571HumansPredicted (SEA)25.1453
Click to view 3D structureP2Y purinoceptor 2P41232Rattus norvegicusPredicted (SEA)7.16213
Click to view 3D structureP2Y purinoceptor 12Q9EPX4Rattus norvegicusPredicted (SEA)25.7681
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)19.7737
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)18.6838
Click to view 3D structureEctonucleoside triphosphate diphosphohydrolase 1O18956Bos taurusPredicted (SEA)9.18621
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available