7JO
Summary
| Name: | N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide |
| Formula: | C25 H25 F N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 524.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H25FN6O6/c1-11(31-24(37)15-7-13(8-16(33)19(15)34)12-2-4-14(26)5-3-12)6-17-20(35)21(36)25(38-17)32-10-30-18-22(27)28-9-29-23(18)32/h2-5,7-11,17,20-21,25,33-36H,6H2,1H3,(H,31,37)(H2,27,28,29)/t11-,17-,20-,21-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | PQAIDYIFCYLFAS-RGJCZRFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5 |
| SMILES | CACTVS | 3.385 | C[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F |
