Ligand |
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| Ligand Name: [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate | ||
| HET ID: WZO | PubChem: 135567226 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)C)CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)S)O | ||
| Standard InChI: InChI=1S/C12H20N5O13P3S/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1 | ||
| Molecular Formula: C12H21N5O13P3S+ | Mol. Weight: 568.3071 | Heavy Atoms: 34 |
| Charge: 1 | Is Chiral: True | logP: -0.7334 |
| HBD: 7 | HBA: 17 | TPSA: 327.09 |
| #Bonds: 41 | #Rotatable Bonds: 9 | Shape Complexity: 0.5833333 |
| Stereocomplexity: 0.5 | Ligand Type: Small Molecule | |
Binding Affinity |
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