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: | 56 | |
|---|---|---|
| Name: | [(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid | |
| Description: | CHEMBL1160262, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H15N6O12P3/c1-4-3-15(9(17)11-7(4)16)6-2-5(12-13-10)8(25-6)26-28(18,19)14-29(20,21)27-30(22,23)24/h3,5-6,8H,2H2,1H3,(H,11,16,17)(H2,22,23,24)(H3,14,18,19,20,21) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.66 |
experimental value |
| 5.4684 |
Eq.3: Antiviral binding affinity for NRTIs (training) |