Sofosbuvir (CED0002969)

Record Information

Version

1.0

Creation Date

2026-04-04 18:12:12 UTC

Update Date

2026-08-21 22:47:37 UTC

SynCED ID

CED0002969

Secondary Accession Numbers

CHEM077369

Identification

Common Name

Sofosbuvir

Class

Small Molecule

Description

Sofosbuvir belongs to the pyrimidine 2'-deoxyribonucleosides, a subclass of pyrimidine nucleosides within the organic compounds. With an average molecular weight of 529.46 g/mol, Sofosbuvir is a heavy molecule. It has the chemical formula C22H29F1N3O9P1. The compound is found in or released from two recorded sources: household cleaning and consumer products, specifically tobacco pipes, and healthcare, pharmaceuticals and veterinary products, specifically antivirals. The recorded exposure route for this compound is oral. In terms of biological activity, Sofosbuvir acts on two recorded protein targets, serving as an inhibitor or modulator of the genome polyprotein and RNA-directed RNA polymerase (NS5B).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉F₁N₃O₉P₁

Average Molecular Mass

529.458 g/mol

Monoisotopic Mass

529.163 g/mol

CAS Registry Number

1190307-88-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)

InChI Key

TTZHDVOVKQGIBA-UHFFFAOYSA-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3628.0 Log mg/kg [2000:6500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000351	Antivirals?Antivirals are synthetic chemicals designed to inhibit the replication of viruses and are widely used in the treatment of viral infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000566	Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.	Household cleaning & consumer products	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	Not Available
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	Not Available
CEDs000673	Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.	Aviation & Aerospace	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	Not Available
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

2 pathwaysPathway Source: PathBank

Sofosbuvir Action Pathway

Sofosbuvir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	RNA-directed RNA polymerase	O39930	Hepatitis C Virus	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 1.0 Statistical Significance 1.90e-04 Supporting Reference Compounds 37 E-value 1.47914
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.392 Applicability Domain 0.446 Statistical Significance 0.0023 Supporting Reference Compounds 44 E-value 17.5939
Click to view 3D structure	NS5	A0A143MHK7	Zika virus	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 1.0 Statistical Significance 7.60e-04 Supporting Reference Compounds 10 E-value 5.91654
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	Prediction Confidence Score 0.373 Applicability Domain 0.433 Statistical Significance 9.90e-04 Supporting Reference Compounds 38 E-value 7.70707
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.367 Applicability Domain 1.0 Statistical Significance 0.0388 Supporting Reference Compounds 1538 E-value 302.366
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.446 Statistical Significance 9.70e-04 Supporting Reference Compounds 36 E-value 7.55137
Click to view 3D structure	P2Y purinoceptor 2	P41232	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.349 Statistical Significance 7.10e-04 Supporting Reference Compounds 2 E-value 5.52729
Click to view 3D structure	P2Y purinoceptor 14	Q15391	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.36 Statistical Significance 0.0013 Supporting Reference Compounds 49 E-value 10.0426
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.357 Statistical Significance 9.40e-04 Supporting Reference Compounds 12 E-value 7.31783
Click to view 3D structure	Thymidylate synthase	Q2TA32	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.388 Statistical Significance 4.30e-04 Supporting Reference Compounds 2 E-value 3.34752
Click to view 3D structure	Ribonuclease pancreatic	P61823	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.318 Statistical Significance 6.10e-04 Supporting Reference Compounds 1 E-value 4.7488
Click to view 3D structure	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.388 Statistical Significance 0.0021 Supporting Reference Compounds 33 E-value 16.5819
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.36 Statistical Significance 0.0029 Supporting Reference Compounds 21 E-value 22.9655
Click to view 3D structure	Thymidylate synthase ThyA	P9WFR9	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 5.20e-04 Supporting Reference Compounds 1 E-value 4.04816
Click to view 3D structure	Orotidine phosphate decarboxylase	Q8T6J6	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 11.2881
Click to view 3D structure	Ribonuclease pancreatic	P07998	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.272 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 1 E-value 26.0016
Click to view 3D structure	Non-secretory ribonuclease	P10153	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.272 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 1 E-value 26.0016
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.372 Statistical Significance 0.0064 Supporting Reference Compounds 79 E-value 49.9792
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	E2QF15	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 4.70e-04 Supporting Reference Compounds 1 E-value 3.65891
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	P0A6W3	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.282 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 2 E-value 2.72472
Click to view 3D structure	Beta-1,4-galactosyltransferase 1	P15291	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.306 Statistical Significance 7.50e-04 Supporting Reference Compounds 2 E-value 5.83869
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	P0C1R8	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.309 Statistical Significance 3.00e-04 Supporting Reference Compounds 3 E-value 2.33548
Click to view 3D structure	Flavin-dependent thymidylate synthase	P9WG57	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.278 Low confidence Statistical Significance 6.10e-04 Supporting Reference Compounds 2 E-value 4.7488
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.349 Statistical Significance 0.0152 Supporting Reference Compounds 42 E-value 118.175
Click to view 3D structure	Thymidylate synthase	P07607	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.388 Statistical Significance 0.0043 Supporting Reference Compounds 24 E-value 33.4752