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: | 54 | |
|---|---|---|
| Name: | N-[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxyphosphoryl]-phosphonooxyphosphonamidic acid | |
| Description: | CHEMBL1160261, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H16N3O12P3/c1-5-4-12(9(14)10-8(5)13)6-2-3-7(22-6)23-25(15,16)11-26(17,18)24-27(19,20)21/h4,6-7H,2-3H2,1H3,(H,10,13,14)(H2,19,20,21)(H3,11,15,16,17,18) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.82 |
experimental value |
| 5.7268 |
Eq.3: Antiviral binding affinity for NRTIs (validation) |