LB3
Summary
| Name: | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol |
| Formula: | C18 H18 F2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 404.371 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1F)C1CCNc2nc3c(N)ncnc3n2C2OC1C(O)C2O |
| InChI | InChI | 1.03 | InChI=1S/C18H18F2N6O3/c19-9-2-1-7(5-10(9)20)8-3-4-22-18-25-11-15(21)23-6-24-16(11)26(18)17-13(28)12(27)14(8)29-17/h1-2,5-6,8,12-14,17,27-28H,3-4H2,(H,22,25)(H2,21,23,24)/t8-,12+,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | JZKFSFVCJQMNFZ-TXXSDKCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n3[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)[C@H](CCNc3nc12)c5ccc(F)c(F)c5 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n3[CH]4O[CH]([CH](O)[CH]4O)[CH](CCNc3nc12)c5ccc(F)c(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1[C@H]2CCNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@@H]2O5)O)O)N)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C2CCNc3nc4c(ncnc4n3C5C(C(C2O5)O)O)N)F)F |
