| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.004513 | 0 |
|
360.181 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H12F3N2O7P/c11-4-2-15(10(18)14-8(4)17)7-1-5(16)6(22-7)3-21-23(19,20)9(12)13/h2,5-7,9,16H,1,3H2,(H,19,20)(H,14,17,18)/t5-,6+,7+/m0/s1 |
| InChI Key | XSCMSBRGGYQAHA-RRKCRQDMSA-N |
| SMILES | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)C(F)F)O2)cc1F |
| Molecular Formula | C10H12F3N2O7P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.251 | Computed by RDKit |
| Heavy Atom Count | 23 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 130.850 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Avian myoblastosis virus polyprotein II | IC50 | = | 135.0 | ug.mL-1 | Inhibitor of avian myeloblastosis virus AMV reverse transcriptase | CHEMBL1126397 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | ug.mL-1 | The compound were evaluated as inhibitor of recombinant HIV-l reverse transcriptase; Not tested | CHEMBL1126397 | ||