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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:37 UTC
HMDB IDHMDB0014445
Secondary Accession Numbers
  • HMDB14445
Metabolite Identification
Common NameTenofovir
DescriptionTenofovir is only found in individuals that have used or taken this drug. Tenofovir, marketed by Gilead Sciences under the trade name Viread®, belongs to a class of antiretroviral drugs known as nucleotide analogue reverse transcriptase inhibitors (nRTIs), which block reverse transcriptase, an enzyme crucial to viral production in HIV-infected people. [Wikipedia ]Tenofovir inhibits the activity of HIV reverse transcriptase by competing with the natural substrate deoxyadenosine 5’-triphosphate and, after incorporation into DNA, by DNA chain termination. Specifically, the drugs are analogues of the naturally occurring deoxynucleotides needed to synthesize the viral DNA and they compete with the natural deoxynucleotides for incorporation into the growing viral DNA chain. However, unlike the natural deoxynucleotides substrates, NRTIs and NtRTIs (nucleoside/tide reverse transcriptase inhibitors) lack a 3'-hydroxyl group on the deoxyribose moiety. As a result, following incorporation of an NRTI or an NtRTI, the next incoming deoxynucleotide cannot form the next 5'-3' phosphodiester bond needed to extend the DNA chain. Thus, when an NRTI or NtRTI is incorporated, viral DNA synthesis is halted, a process known as chain termination. All NRTIs and NtRTIs are classified as competitive substrate inhibitors.
Structure
Data?1582753180
Synonyms
ValueSource
(R)-PMPAChEBI
Anh. tenofovirChEBI
Anhydrous tenofovirChEBI
Tenofovir (anh.)ChEBI
D,L-TenofovirHMDB
PMPAHMDB
TDFHMDB
Tenofovir disoproxilHMDB
Tenofovir disoproxil fumarateHMDB
(R)-9-(2-Phosphonylmethoxypropyl)adenineHMDB
Fumarate, tenofovir disoproxilHMDB
9-(2-Phosphonylmethoxypropyl)adenine, (R)-isomer - T357098HMDB
9-(2-Phosphonylmethoxypropyl)adenine, (+-)-isomerHMDB
9-(2-Phosphonylmethoxypropyl)adenine, (S)-isomerHMDB
9-(2-Phosphonylmethoxypropyl)adenineHMDB
9-(2-Phosphonomethoxypropyl)adenineHMDB
9-PMPA (tenofovir)HMDB
Disoproxil fumarate, tenofovirHMDB
Disoproxil, tenofovirHMDB
VireadHMDB
Chemical FormulaC9H14N5O4P
Average Molecular Weight287.2123
Monoisotopic Molecular Weight287.078340473
IUPAC Name({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid
Traditional Nametenofovir
CAS Registry Number147127-20-6
SMILES
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O
InChI Identifier
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
InChI KeySGOIRFVFHAKUTI-ZCFIWIBFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • N-substituted imidazole
  • Pyrimidine
  • Imidolactam
  • Azole
  • Imidazole
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Heteroaromatic compound
  • Azacycle
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point276 - 280 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.87 g/LNot Available
LogP-1.6Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.87 g/LALOGPS
logP-1.5ALOGPS
logP-3.7ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)5.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area136.38 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.54 m³·mol⁻¹ChemAxon
Polarizability25.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.33631661259
DarkChem[M-H]-163.28231661259
DeepCCS[M+H]+151.69130932474
DeepCCS[M-H]-149.29530932474
DeepCCS[M-2H]-182.1830932474
DeepCCS[M+Na]+157.69430932474
AllCCS[M+H]+163.532859911
AllCCS[M+H-H2O]+160.232859911
AllCCS[M+NH4]+166.532859911
AllCCS[M+Na]+167.432859911
AllCCS[M-H]-160.032859911
AllCCS[M+Na-2H]-160.032859911
AllCCS[M+HCOO]-160.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TenofovirC[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O3295.0Standard polar33892256
TenofovirC[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O2273.5Standard non polar33892256
TenofovirC[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O2699.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tenofovir,1TMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C2661.2Semi standard non polar33892256
Tenofovir,1TMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C2594.0Standard non polar33892256
Tenofovir,1TMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C4381.0Standard polar33892256
Tenofovir,1TMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O2691.8Semi standard non polar33892256
Tenofovir,1TMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O2668.2Standard non polar33892256
Tenofovir,1TMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O4713.9Standard polar33892256
Tenofovir,2TMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2612.8Semi standard non polar33892256
Tenofovir,2TMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2629.8Standard non polar33892256
Tenofovir,2TMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3995.3Standard polar33892256
Tenofovir,2TMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C2659.4Semi standard non polar33892256
Tenofovir,2TMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C2710.2Standard non polar33892256
Tenofovir,2TMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C4023.4Standard polar33892256
Tenofovir,2TMS,isomer #3C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O2633.7Semi standard non polar33892256
Tenofovir,2TMS,isomer #3C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O2823.5Standard non polar33892256
Tenofovir,2TMS,isomer #3C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O4184.1Standard polar33892256
Tenofovir,3TMS,isomer #1C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2660.9Semi standard non polar33892256
Tenofovir,3TMS,isomer #1C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2718.1Standard non polar33892256
Tenofovir,3TMS,isomer #1C[C@H](CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3623.6Standard polar33892256
Tenofovir,3TMS,isomer #2C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C2648.6Semi standard non polar33892256
Tenofovir,3TMS,isomer #2C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C2776.2Standard non polar33892256
Tenofovir,3TMS,isomer #2C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C3587.0Standard polar33892256
Tenofovir,4TMS,isomer #1C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2682.6Semi standard non polar33892256
Tenofovir,4TMS,isomer #1C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2782.3Standard non polar33892256
Tenofovir,4TMS,isomer #1C[C@H](CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3210.2Standard polar33892256
Tenofovir,1TBDMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C2901.6Semi standard non polar33892256
Tenofovir,1TBDMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C2795.0Standard non polar33892256
Tenofovir,1TBDMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C4427.7Standard polar33892256
Tenofovir,1TBDMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O2893.9Semi standard non polar33892256
Tenofovir,1TBDMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O2906.6Standard non polar33892256
Tenofovir,1TBDMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O4648.1Standard polar33892256
Tenofovir,2TBDMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3077.0Semi standard non polar33892256
Tenofovir,2TBDMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3002.2Standard non polar33892256
Tenofovir,2TBDMS,isomer #1C[C@H](CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4087.1Standard polar33892256
Tenofovir,2TBDMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C3069.3Semi standard non polar33892256
Tenofovir,2TBDMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C3108.0Standard non polar33892256
Tenofovir,2TBDMS,isomer #2C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C4105.4Standard polar33892256
Tenofovir,2TBDMS,isomer #3C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O3067.8Semi standard non polar33892256
Tenofovir,2TBDMS,isomer #3C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O3222.2Standard non polar33892256
Tenofovir,2TBDMS,isomer #3C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O4140.1Standard polar33892256
Tenofovir,3TBDMS,isomer #1C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3251.8Semi standard non polar33892256
Tenofovir,3TBDMS,isomer #1C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3237.1Standard non polar33892256
Tenofovir,3TBDMS,isomer #1C[C@H](CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3829.2Standard polar33892256
Tenofovir,3TBDMS,isomer #2C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C3230.6Semi standard non polar33892256
Tenofovir,3TBDMS,isomer #2C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C3319.7Standard non polar33892256
Tenofovir,3TBDMS,isomer #2C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C3708.6Standard polar33892256
Tenofovir,4TBDMS,isomer #1C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3403.5Semi standard non polar33892256
Tenofovir,4TBDMS,isomer #1C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3407.4Standard non polar33892256
Tenofovir,4TBDMS,isomer #1C[C@H](CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3491.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tenofovir GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2920000000-93fa3e16e2deed5b1e922017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tenofovir GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tenofovir GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , negative-QTOFsplash10-000i-0290000000-3e1938b3d02b375e35df2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , negative-QTOFsplash10-001r-1930000000-d365f36771addeb5b51c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , negative-QTOFsplash10-001i-2900000000-c8f91e6bb9d4588f055d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , negative-QTOFsplash10-001i-2900000000-099f967e8f8229f1fb822017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , negative-QTOFsplash10-001i-3900000000-521761795a56429a8f512017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , negative-QTOFsplash10-06si-5900000000-b88fc7e5619f188896242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , positive-QTOFsplash10-000i-0090000000-e85e6b9ea88e6c2146872017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , positive-QTOFsplash10-000i-0190000000-405fbe60309faffed10c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , positive-QTOFsplash10-004r-0950000000-d7cec4ba580879c760612017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , positive-QTOFsplash10-004i-0910000000-f2abf612e945d8c693712017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , positive-QTOFsplash10-056r-1900000000-c48435c099065334ef3e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir LC-ESI-QFT , positive-QTOFsplash10-0570-1900000000-7b90db7cba32420df6d12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir 75V, Positive-QTOFsplash10-056r-0900000000-de4511ad1a86f8a693062021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir 90V, Positive-QTOFsplash10-0570-1900000000-735f5903582c7fb18e932021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir 15V, Positive-QTOFsplash10-000i-0090000000-a439fd9f7f987e4575fa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir 15V, Negative-QTOFsplash10-000i-0290000000-6b581f541a52be20d9bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir 30V, Negative-QTOFsplash10-001r-1930000000-ebfded6e5a124700a5392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir 30V, Positive-QTOFsplash10-000i-0190000000-7587229ffd658c035ccc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tenofovir 60V, Negative-QTOFsplash10-001i-2900000000-fc948e8fa5f1eff044752021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tenofovir 10V, Positive-QTOFsplash10-002r-0980000000-52e67b818d6f67ebe46b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tenofovir 20V, Positive-QTOFsplash10-0040-6910000000-fa7c104ef806824be3de2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tenofovir 40V, Positive-QTOFsplash10-000i-2900000000-514c8cf39cc5d2610f232016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tenofovir 10V, Negative-QTOFsplash10-000i-1290000000-cfa0589d123306000d962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tenofovir 20V, Negative-QTOFsplash10-001i-2910000000-a76d01fa8fb2fbb252032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tenofovir 40V, Negative-QTOFsplash10-053r-4900000000-5eb36b143c3108e10d0c2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00300 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00300 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID408154
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTenofovir
METLIN IDNot Available
PubChem Compound464205
PDB IDTFO
ChEBI ID63625
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). FDA label . .

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]