WFM
Summary
| Name: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol |
| Formula: | C22 H21 Br N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 513.344 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-amino-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-azanylpyrrolo[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 | n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O)n4c3ncnc(c3cc4)N)c5)cc(c6N)Br |
| InChI | InChI | 1.03 | InChI=1S/C22H21BrN6O4/c23-13-7-10-1-2-11(8-14(10)28-19(13)25)32-15-3-5-22(31)16(30)21(33-17(15)22)29-6-4-12-18(24)26-9-27-20(12)29/h1-2,4,6-9,15-17,21,30-31H,3,5H2,(H2,25,28)(H2,24,26,27)/t15-,16-,17+,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | ZFKJNZBRQKSTDZ-OKLJIELZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2cc(O[C@H]3CC[C@]4(O)[C@@H](O)[C@@H](O[C@H]34)n5ccc6c(N)ncnc56)ccc2cc1Br |
| SMILES | CACTVS | 3.385 | Nc1nc2cc(O[CH]3CC[C]4(O)[CH](O)[CH](O[CH]34)n5ccc6c(N)ncnc56)ccc2cc1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1cc(c(n2)N)Br)O[C@H]3CC[C@]4([C@@H]3O[C@H]([C@@H]4O)n5ccc6c5ncnc6N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc2c1cc(c(n2)N)Br)OC3CCC4(C3OC(C4O)n5ccc6c5ncnc6N)O |
