(4ar,6r,7r,7as)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CED0138966)

Record Information

Version

1.0

Creation Date

2026-08-17 21:50:10 UTC

Update Date

2026-08-17 21:50:10 UTC

Accession Number

CHEM143236

Identification

Common Name

(4ar,6r,7r,7as)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Class

Small Molecule

Description

(4ar,6r,7r,7as)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol belongs to the 3',5'-cyclic purine nucleoside phosphorothioates, a subclass of nucleoside and nucleotide analogues within the organic compounds. This compound has the chemical formula C10H11BrN5O5PS and an average molecular weight of 424.17 g/mol. It has been recorded as being found in or released from electrical and electronic equipment antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₁BrN₅O₅PS

Average Molecular Mass

424.170 g/mol

Monoisotopic Mass

422.940 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22?/m1/s1

InChI Key

RBORURQQJIQWBS-QVRNUERCSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2518.0	Log mg/kg	[1400:4500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Adenosylhomocysteinase	P10760	Rattus norvegicus	Predicted (SEA)	15.8812
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	43.2063
Click to view 3D structure	NAD kinase	O95544	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	55.3508
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	62.4351
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-2	Q00195	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Cyclic di-GMP phosphodiesterase RocR	Q9HX69	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	4.67095
Click to view 3D structure	2-5A-dependent ribonuclease	Q05921	Mus musculus	Predicted (SEA)	7.39568
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	94.0419
Click to view 3D structure	Ectonucleoside triphosphate diphosphohydrolase 1	O18956	Bos taurus	Predicted (SEA)	6.69503
Click to view 3D structure	Adenylate kinase 2, mitochondrial	P29410	Rattus norvegicus	Predicted (SEA)	19.6959
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	96.8444
Click to view 3D structure	Adenosine receptor A3	P28647	Rattus norvegicus	Predicted (SEA)	58.7762
Click to view 3D structure	Adenosylhomocysteinase	P23526	Humans	Predicted (SEA)	25.301
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	52.5482
Click to view 3D structure	Endoplasmin	P14625	Humans	Predicted (SEA)	37.2898
Click to view 3D structure	NAD kinase	Q5HH78	Staphylococcus aureus (strain COL)	Predicted (SEA)	20.0072
Click to view 3D structure	NAD kinase 1	Q8Y8D7	Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)	Predicted (SEA)	20.0072
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	158.19
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	149.237
Click to view 3D structure	NAD kinase 1	Q721J8	Listeria monocytogenes serotype 4b (strain F2365)	Predicted (SEA)	16.6597
Click to view 3D structure	GTP:AMP phosphotransferase AK3, mitochondrial	P29411	Rattus norvegicus	Predicted (SEA)	28.7264
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	147.68
Click to view 3D structure	2-oxoglutarate receptor 1	Q6Y1R5	Rattus norvegicus	Predicted (SEA)	30.2055
Click to view 3D structure	S-methyl-5'-thioadenosine phosphorylase	Q9CQ65	Mus musculus	Predicted (SEA)	24.5225