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: | 40 | |
|---|---|---|
| Name: | [(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate | |
| Description: | CHEMBL1160258, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, median_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H14N5O13P3/c1-4-3-14(9(16)11-7(4)15)6-2-5(12-13-10)8(24-6)25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5-6,8H,2H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 8.44 |
experimental value |
| 7.5479 |
Eq.3: Antiviral binding affinity for NRTIs (training) |