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: | 55 | |
|---|---|---|
| Name: | [[hydroxy-[[hydroxy-[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxyphosphoryl]amino]phosphoryl]amino]phosphonic acid | |
| Description: | CHEMBL1160259, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | uracil, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H17N4O12P3/c1-4-3-13(9(16)10-7(4)15)6-2-5(14)8(24-6)25-28(22,23)12-26(17,18)11-27(19,20)21/h3,5-6,8,14H,2H2,1H3,(H,10,15,16)(H6,11,12,17,18,19,20,21,22,23) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.72 |
experimental value |
| 4.7821 |
Eq.3: Antiviral binding affinity for NRTIs (training) |