WFS
Summary
| Name: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol |
| Formula: | C23 H22 Br N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 512.356 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},3~{a}~{S},6~{S},6~{a}~{R})-6-(2-azanyl-3-bromanyl-quinolin-7-yl)oxy-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6~{a}-hexahydrocyclopenta[b]furan-3,3~{a}-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc6c(cc5ccc(OC1CCC2(C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br |
| InChI | InChI | 1.03 | InChI=1S/C23H22BrN5O4/c1-11-14-5-7-29(21(14)27-10-26-11)22-18(30)23(31)6-4-17(19(23)33-22)32-13-3-2-12-8-15(24)20(25)28-16(12)9-13/h2-3,5,7-10,17-19,22,30-31H,4,6H2,1H3,(H2,25,28)/t17-,18-,19+,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | IXRBJOUYPQNPBC-UYIBTEFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](CC[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5 |
| SMILES | CACTVS | 3.385 | Cc1ncnc2n(ccc12)[CH]3O[CH]4[CH](CC[C]4(O)[CH]3O)Oc5ccc6cc(Br)c(N)nc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2ccn(c2ncn1)[C@H]3[C@@H]([C@]4(CC[C@@H]([C@H]4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2ccn(c2ncn1)C3C(C4(CCC(C4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O |
