Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.
Compound
| ID: | 57 | |
|---|---|---|
| Name: | [[4-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | |
| Description: | CHEMBL72472, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrimidine, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-7(23-2-6)3-24-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.79 |
experimental value |
| 7.7522 |
Eq.3: Antiviral binding affinity for NRTIs (training) |