[(5ar,8r,9ar)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate (CED0230569)

Record Information
Version1.0
Creation Date2026-08-26 18:23:50 UTC
Update Date2026-08-26 18:23:50 UTC
Accession NumberCHEM274369
Identification
Common Name[(5ar,8r,9ar)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
ClassSmall Molecule
Description
[(5ar,8r,9ar)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate belongs to the pterins and derivatives, a subclass of pteridines and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C10H14N5O6PS2 and an average molecular weight of 395.40 g/mol. It has been found in or released from two recorded sources: food, food processing & cookware (Preparation Of Malt) and electrical & electronic equipment (Amplifiers).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC10H14N5O6PS2
Average Molecular MassNot Available
Monoisotopic Mass395.012 g/mol
CAS Registry Number220399-50-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESC(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O
InChI IdentifierInChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1
InChI KeyHPEUEJRPDGMIMY-IFQPEPLCSA-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 Spectrumsplash10-0002-1029000000-b0f55d04a7291d025270Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00r2-9651000000-2b2f63610d49bf341071Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-5960000000-71b2019d48ca3f3d9b06Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a59-4693000000-5e8d9b0de166167c4fc6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00os-9400000000-3faf065586a1d1c81707Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-e2c3f703297dd64ed485Not 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
5625.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureOrotidine phosphate decarboxylaseQ8T6J6Plasmodium falciparumPredicted (SEA)10.9767
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)27.7922
Click to view 3D structureEukaryotic translation initiation factor 4EP63073Mus musculusPredicted (SEA)16.8154
Click to view 3D structureMultifunctional protein ADE2P38024Gallus gallusPredicted (SEA)14.4021
Click to view 3D structureThymidylate synthaseQ2TA32Bos taurusPredicted (SEA)7.47353
Click to view 3D structureEukaryotic translation initiation factor 4EP29338Oryctolagus cuniculusPredicted (SEA)19.9294
Click to view 3D structureHypoxanthine-guanine phosphoribosyltransferaseP9WHQ9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)7.70707
Hypoxanthine-guanine-xanthine phosphoribosyltransferase structureClick to view 3D structureHypoxanthine-guanine-xanthine phosphoribosyltransferaseP20035Plasmodium falciparum (isolate FCR-3 / Gambia)Predicted (SEA)7.78492
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP04818HumansPredicted (SEA)91.0057
Genome polyprotein structureClick to view 3D structureGenome polyproteinP03300Poliovirus type 1 (strain Mahoney)Predicted (SEA)23.5883
Xanthine-guanine phosphoribosyltransferase structureClick to view 3D structureXanthine-guanine phosphoribosyltransferaseP0A9M5Escherichia coli (strain K12)Predicted (SEA)6.46149
Click to view 3D structureAMP deaminaseO80452Arabidopsis thalianaPredicted (SEA)10.1204
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)202.875
Click to view 3D structureOrotidine 5'-phosphate decarboxylaseP03962Saccharomyces cerevisiae S288cPredicted (SEA)17.9832
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)163.717
Click to view 3D structureAMP deaminase 1P81072Oryctolagus cuniculusPredicted (SEA)26.313
Click to view 3D structure2-5A-dependent ribonucleaseQ05921Mus musculusPredicted (SEA)44.4519
Click to view 3D structureP2Y purinoceptor 1P49652Meleagris gallopavoPredicted (SEA)61.1895
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)320.661
N-acetylglucosamine-6-phosphate deacetylase structureClick to view 3D structureN-acetylglucosamine-6-phosphate deacetylaseQ9Y303HumansPredicted (SEA)7.47353
Click to view 3D structureThymidylate synthaseP07607Mus musculusPredicted (SEA)117.397
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)76.7593
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)114.438
Click to view 3D structureThymidylate synthase ThyAP9WFR9Mycobacterium tuberculosisPredicted (SEA)11.1324
DNA polymerase subunit gamma-1 structureClick to view 3D structureDNA polymerase subunit gamma-1P54098HumansPredicted (SEA)12.4559
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available