| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.004647 | 6 |
|
475.184 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H16N5O11P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-28(21,22)29(23,24)27(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20) |
| InChI Key | MMUDSKLTJHHBFM-UHFFFAOYSA-N |
| SMILES | Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)P(=O)(O)P(=O)(O)O)O2)c(=O)[nH]c1=O |
| Molecular Formula | C10H16N5O11P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.292 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 254.210 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 34.0 | nM | Inhibitory effect on HIV-1 reverse transcriptase activity using poly(rA)-oligo(dT) template primer | CHEMBL1124679 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | nM | Inhibitory effect on HIV-1 reverse transcriptase activity using poly(rC)-oligo(dG) template primer; ND is Not Determined | CHEMBL1124679 | ||