| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.004294 | 0 |
|
358.190 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H13F2N2O8P/c11-9(12)23(19,20)21-3-4-6(16)7(17)8(22-4)14-2-1-5(15)13-10(14)18/h1-2,4,6-9,16-17H,3H2,(H,19,20)(H,13,15,18)/t4-,6-,7-,8?/m1/s1 |
| InChI Key | PPKRKWZOBCAVTL-ZRTZXPPTSA-N |
| SMILES | O=c1ccn(C2O[C@H](COP(=O)(O)C(F)F)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
| Molecular Formula | C10H13F2N2O8P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.420 | Computed by RDKit |
| Heavy Atom Count | 23 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 151.080 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Avian myoblastosis virus polyprotein II | IC50 | > | 400.0 | 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 | ||