Ligand |
||
 | ||
| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | ||
| HET ID: O02 | PubChem: 145925613 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: NNc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(CP(=O)(O)O)O | ||
| Standard InChI: InChI=1S/C11H19N7O9P2/c12-8-5-9(16-11(15-8)17-13)18(2-14-5)10-7(20)6(19)4(27-10)1-26-29(24,25)3-28(21,22)23/h2,4,6-7,10,19-20H,1,3,13H2,(H,24,25)(H2,21,22,23)(H3,12,15,16,17)/t4-,6-,7-,10-/m1/s1 | ||
| Molecular Formula: C11H19N7O9P2 | Mol. Weight: 455.25757 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: -0.995 |
| HBD: 8 | HBA: 16 | TPSA: 281.04 |
| #Bonds: 35 | #Rotatable Bonds: 7 | Shape Complexity: 0.54545456 |
| Stereocomplexity: 0.45454547 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |