Ligand |
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| Ligand Name: [(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate | ||
| HET ID: G8D | PubChem: 135567132, 70678664 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O | ||
| Standard InChI: InChI=1S/C10H15N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1 | ||
| Molecular Formula: C10H15N5O12P2 | Mol. Weight: 459.19992 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: -2.5782 |
| HBD: 8 | HBA: 15 | TPSA: 292.16 |
| #Bonds: 37 | #Rotatable Bonds: 6 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.5 | Ligand Type: Small Molecule | |
Binding Affinity |
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