Metabolite Adefovir Diphosphate
- Name
- Adefovir Diphosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 433.1455
Monoisotopic: 432.995351229 - Chemical Formula
- C8H14N5O10P3
- InChI Key
- MELHEUHXJKQZNC-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
- IUPAC Name
- ({[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- NC1=C2N=CN(CCOCP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2=NC=N1
- Reactions
- Adefovir dipivoxil Adefovir
- Adefovir Adefovir monophosphate
- Adefovir monophosphate Adefovir Diphosphate
- Adefovir Adefovir monophosphate
- Adefovir dipivoxil Adefovir
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.840436 predictedDarkChem Lite v0.1.0 [M-H]- 151.15596 predictedDeepCCS 1.0 (2019) [M+H]+ 212.539736 predictedDarkChem Lite v0.1.0 [M+H]+ 154.50502 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.383936 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.15929 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 394834
- BindingDB
- 50479983
- ChEMBL
- CHEMBL1162433
- PDBe Ligand
- EMA
- Predicted Properties
Property Value Source Water Solubility 3.23 mg/mL ALOGPS logP -0.47 ALOGPS logP -4.4 Chemaxon logS -2.1 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 84.86 m3·mol-1 Chemaxon Polarizability 31.97 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