Metabolite Tenofovir Diphosphate
- Name
- Tenofovir Diphosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 447.1721
Monoisotopic: 447.011001293 - Chemical Formula
- C9H16N5O10P3
- InChI Key
- IACQCQDWSIQSRP-ZCFIWIBFSA-N
- InChI
- InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
- IUPAC Name
- [({[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(=O)OP(O)(=O)OP(O)(O)=O
- Reactions
- Tenofovir disoproxil Tenofovir Monophosphate
- Tenofovir Monophosphate Tenofovir Diphosphate
- Tenofovir Tenofovir Monophosphate
- Tenofovir Monophosphate Tenofovir Diphosphate
- Tenofovir alafenamide Tenofovir alanine
- Tenofovir alanine Tenofovir
- Tenofovir Tenofovir Monophosphate
- Tenofovir Monophosphate Tenofovir Diphosphate
- Tenofovir Tenofovir Monophosphate
- Tenofovir alanine Tenofovir
- Tenofovir disoproxil Tenofovir Monophosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.8483806 predictedDarkChem Lite v0.1.0 [M-H]- 160.46202 predictedDeepCCS 1.0 (2019) [M+H]+ 205.3037806 predictedDarkChem Lite v0.1.0 [M+H]+ 164.22667 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.4769806 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.79196 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4587147
- BindingDB
- 50483421
- ChEMBL
- CHEMBL1236349
- ZINC
- ZINC000013516370
- PDBe Ligand
- TNV
- Predicted Properties
Property Value Source Water Solubility 3.0 mg/mL ALOGPS logP -0.33 ALOGPS logP -3.9 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.02 Chemaxon pKa (Strongest Basic) 4.74 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 229.44 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 89.28 m3·mol-1 Chemaxon Polarizability 33.9 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon