7JN
Summary
| Name: | 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide |
| Formula: | C27 H27 F N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 534.539 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 5-(4-fluorophenyl)-N-[[(1R,2R)-2-[(2S,4R,5R)-5-[6-(methylamino)purin-9-yl]-4-oxidanyl-oxolan-2-yl]cyclopropyl]methyl]-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n5(C1OC(CC1O)C4C(CNC(c3cc(c2ccc(F)cc2)cc(c3O)O)=O)C4)cnc6c5ncnc6NC |
| InChI | InChI | 1.03 | InChI=1S/C27H27FN6O5/c1-29-24-22-25(32-11-31-24)34(12-33-22)27-20(36)9-21(39-27)17-7-15(17)10-30-26(38)18-6-14(8-19(35)23(18)37)13-2-4-16(28)5-3-13/h2-6,8,11-12,15,17,20-21,27,35-37H,7,9-10H2,1H3,(H,30,38)(H,29,31,32)/t15-,17+,20+,21-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | HZZZGURCIAIEDZ-YJFPSUCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6 |
| SMILES | CACTVS | 3.385 | CNc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)[CH]4C[CH]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CNc1c2c(ncn1)n(cn2)C3C(CC(O3)C4CC4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O |
