Tenofovir

HCID 464205

Basic information

CAS
147127-20-6
Standard SMILES
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIKey
SGOIRFVFHAKUTI-ZCFIWIBFSA-N
Molecular formula
C9H14N5O4P
Average molar mass
287.21 g/mol
Monoisotopic mass
287.07834056

Overview

Tenofovir (anhydrous) is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as an antiviral drug, a drug metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a tenofovir(1-).

Names & identifiers

Preferred name
Tenofovir
IUPAC
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid
English name
Tenofovir
Molecular formula
C9H14N5O4P
Molecular weight
287.21

Names & synonyms

Tenofovir147127-20-6(R)-9-(2-Phosphonomethoxypropyl)adenine(R)-PMPAtenofovir (anhydrous)Tenofovir anhydrousGS-1275anhydrous tenofovirtenofovir (anh.)GS-1278CHEBI:63625({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid
Show more names
(R)-9-(2-PHOSPHONYLMETHOXYPROPYL)-ADENINEVireadApropovir9-PmpaGS 1275Tenofovienofovir
W4HFE001U5[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid(R)-9-(Phosphonomethoxypropyl)adenine(R)-9-(2-Phosphonylmethoxypropyl)adeninePMP-ADTXSID9040132(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acidPhosphonic acid, (((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-

Database identifiers

CAS
147127-20-6
PubChem CID
464205
DTXSID
DTXSID9040132
ChEMBL
CHEMBL3989702、CHEMBL483
ChEBI
CHEBI:63625
UNII
W4HFE001U5
EC Number
604-571-2
Nikkaji
J540.142I

Properties

Computed structural properties

XLogP
-1.6
Topological polar surface area
136 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
19

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Metabolite of Tenofovir alafenamide, 'Tenofovir disoproxil

LogP-1.6
Solubility1.87e+00 g/L
Human DrugsFDA approved drugs -> Active ingredient
Melting Point276 - 280 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
276 · 276-280°C
alpha
21 ° · D +21° (c = 1 in 0.1M HCl)
Boiling point
616.1 · 616.1±65.0 °C(Predicted)
Density
1.79 · 1.79±0.1 g/cm3(Predicted)
storage temp.
-20 °C · -20°C
solubility
Aqueous Acid (Sparingly), DMSO (Slightly, Heated), Water (Slightly, Heated)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 28-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10529
Hazard Classes and CategoriesEye Dam. 1 (100%)

Toxicology

Hepatotoxicity · 1 item

Like all nucleoside analogues used as therapy of hepatitis B, tenofovir can cause transient increases in serum aminotransferases during or after therapy. These abnormalities appear to be due to an exacerbation or flare of the underlying hepatitis B. Three types of flares due to nucleoside analogue therapy have been described: transient flares during initiation of therapy (treatment flares), flares occurring in association with development of antiviral resistance (breakthrough flares) and flares occurring in the few months after stopping therapy (withdrawal flares). Treatment flares generally arise during the first few months of starting therapy, are usually mild, asymptomatic and self-limited and do not require dose modification or interruption of therapy. Breakthrough flares generally follow the development of antiviral resistance and subsequent rise in HBV DNA levels during nucleoside analogue therapy. Breakthrough flares can be symptomatic and severe. Because tenofovir is associated with a very low rate of antiviral resistance (

Drug Induced Liver Injury · 6 items

Benchmark Dataset for the Liver Toxicity Knowledge Base (LTKB)

tenofovir

Viread®

Antivirals

8

most-DILI-concern

Safety data

wgk
WGK 3
rtecs
SZ6563600
hs_code
29339900
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
11 - Combustible Solids

Chemistry & industry

Pharmacology

Protein BindingTenofovir is minimally bound to plasma proteins and only about 7.2% of the administered dose is found in the bound state.
Pharmacodynamics · 1 item

Tenofovir has been shown to be highly effective in patients that have never had an antiretroviral therapy and it seemed to have lower toxicity than other antivirals such as [stavudine]. In phase 3 clinical trials, tenofovir presented a similar efficacy than [efavirenz] in treatment-naive HIV patients. In hepatitis B infected patients, after one year of tenofovir treatment, the viral DNA levels were undetectable.

Mechanism of Action · 1 item

Once tenofovir is activated by a bi-phosphorylation it acts as an antiviral acyclic nucleoside phosphonate. It is a potent inhibitor of the viral reverse transcriptase with an inhibitory constant of approximately 0.022 micromolar. Once activated, tenofovir acts with different mechanisms including the inhibition of viral polymerase causing chain termination and the inhibition of viral synthesis. All these activities are attained by its competition with deoxyadenosine 5'-triphosphate in the generation of new viral DNA. Once tenofovir is incorporated in the chain, it induces a chain termination which in order inhibits viral replication. The safety of tenofovir relies on its low affinity towards the cellular DNA polymerase including the mitochondrial DNA polymerase gamma.

Biological Half-LifeThe reported half-life of tenofovir is of 32 hours.
Metabolism/MetabolitesTenofovir activation is performed by a bi-phosphorylation which in order forms the biologically active compound, tenofovir biphosphate. This metabolic activation has been shown to be performed in hepG2 cells and human hepatocytes.
FDA Pharmacological Classification · 6 items

W4HFE001U5

TENOFOVIR ANHYDROUS

Established Pharmacologic Class [EPC] - Human Immunodeficiency Virus Nucleoside Analog Reverse Transcriptase Inhibitor

Established Pharmacologic Class [EPC] - Hepatitis B Virus Nucleoside Analog Reverse Transcriptase Inhibitor

Chemical Structure [CS] - Nucleosides

Mechanisms of Action [MoA] - Nucleoside Reverse Transcriptase Inhibitors

Applications · 5 items

UsesTenofovir is an acyclic phosphonate nucleotide analogue and reverse transcriptase inhibitor. It is used as an anti-HIV agent. Antiviral.

DescriptionTenofovir is an analog of adenosine monophosphate that has antiviral activity. It is converted by cellular enzymes to tenofovir diphosphate, an obligate chain terminator that inhibits the activity of HIV reverse transcriptase and hepatitis B virus polymerase. Tenofovir diphosphate is a weak inhibitor of mammalian DNA polymerases α and β and mitochondrial DNA polymerase γ. For in vivo and cell culture use, tenofovir is supplied as a water soluble prodrug in the form of tenofovir disoproxil (fumarate) , which increases the intracellular diphosphorylated compound >1,000-fold above the level attained with unmodified tenofovir.

HistoryTenofovir was developed in the 1980s by Professor Antonín Holý and his team at the Institute of Organic Chemistry and Biochemistry (IOCB Prague) of the Czech Academy of Sciences. Their research focused on the design and synthesis of nucleotide analogs, aiming to develop novel compounds with antiviral activity. As an acyclic nucleotide phosphate analog, tenofovir exhibited broad-spectrum antiviral potential in vitro, but its low oral bioavailability limited its initial development. To overcome this bottleneck, collaboration with Gilead Sciences was crucial, ultimately leading to the successful development of tenofovir disoproxil fumarate (TDF) through a prodrug synthesis strategy. This prodrug was first approved by the FDA in 2001 for the treatment of HIV-1 infection, marking a significant breakthrough in its clinical application. Subsequent research further solidified its position in the treatment of chronic hepatitis B and facilitated the market launch of tenofovir alafenamide (TAF), a prodrug with superior renal and bone safety characteristics.

UsesTenofovir is a drug used for the treatment of chronic heptatitis B as well as prevention and treatment of HIV/AIDS. It is a kind of nucleotide analog, acting as the reverse-transcriptase inhibitor (NtRTI). It inhibits the activity of HIV reverse transcriptase through competing with the natural substrate deoxyadenosine 5’-triphosphate, causing the termination of DNA chain.

UsesTenofovir is an acyclic phosphonate nucleotide analogue and reverse transcriptase inhibitor. It is used as an anti-HIV agent. Antiviral.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Additional notes · 1 item

DefinitionChEBI: A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxy ethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection.

Related reactions

8 records

Compound notes

Loading…