4DU
Summary
| Name: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine |
| Formula: | C11 H15 N4 O6 P |
| Formal charge: | 0 |
| Formula weight: | 330.234 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC(CC1O)n1cnc2c1ccnc2N |
| InChI | InChI | 1.06 | InChI=1S/C11H15N4O6P/c12-11-10-6(1-2-13-11)15(5-14-10)9-3-7(16)8(21-9)4-20-22(17,18)19/h1-2,5,7-9,16H,3-4H2,(H2,12,13)(H2,17,18,19)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.06 | IOMKKLVSDVQOGL-DJLDLDEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nccc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.385 | Nc1nccc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cnc(c2c1n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cnc(c2c1n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N |
