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Ligand Download |
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| Ligand Name: PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | ||
| HET ID: A12 | PubChem: 92199 | |
| DrugBank: DB03148 | ChEMBL: CHEMBL583969 | |
| Canonical SMILES: O[C@@H]1[C@@H](CO[P@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | ||
| Standard InChI: InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 | ||
| Molecular Formula: C11H17N5O9P2 | Mol. Weight: 425.2283 | Heavy Atoms: 27 |
| Charge: 0 | Is Chiral: True | logP: -1.0539 |
| HBD: 6 | HBA: 14 | TPSA: 242.99 |
| #Bonds: 33 | #Rotatable Bonds: 6 | Shape Complexity: 0.54545456 |
| Stereocomplexity: 0.45454547 | ||