QTP
Summary
| Name: | 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine |
| Formula: | C12 H18 N3 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 489.206 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,5R)-5-(7-methylimidazo[4,5-b]pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ccnc12)C)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C12H18N3O12P3/c1-7-2-3-13-12-11(7)14-6-15(12)10-4-8(16)9(25-10)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6,8-10,16H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | LSFMZRZQGVHWHK-IVZWLZJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.370 | Cc1ccnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccnc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccnc2c1ncn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
