| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.004611 | 6 |
|
505.210 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H18N5O12P3/c1-6-3-16(11(18)13-10(6)17)9-2-7(14-15-12)8(27-9)4-26-31(24,25)28-30(22,23)5-29(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21) |
| InChI Key | ATXGWBPEWGUGFS-UHFFFAOYSA-N |
| SMILES | Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O |
| Molecular Formula | C11H18N5O12P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.266 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| Topological Polar Surface Area | 263.440 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 6950.0 | nM | Compound concentration that causes 50 % inhibition of HIV-1 peptide-derived reverse transcriptase (RT) | CHEMBL1125995 |