| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003771 | 0 |
|
404.165 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C8H14N4O11P2/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(22-8)1-21-25(19,20)23-24(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1 |
| InChI Key | HWSPXPQHONXITJ-AFCXAGJDSA-N |
| SMILES | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)n1 |
| Molecular Formula | C8H14N4O11P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -2.777 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 236.780 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| NS3 | IC50 | = | 250000.0 | nM | Inhibitory concentration against hepatitis C virus helicase | CHEMBL1145280 |