X3Z
Summary
| Name: | (2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol |
| Formula: | C20 H26 Br N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 464.356 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H26BrN5O3/c1-12(2)14-9-23-26-19(22-8-13-5-3-4-6-15(13)21)7-18(25-20(14)26)24-16(10-27)17(29)11-28/h3-7,9,12,16-17,22,27-29H,8,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | XLAVMVXYRXKDBL-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[C@@H](CO)[C@H](O)CO)nc12 |
| SMILES | CACTVS | 3.385 | CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH](CO)[CH](O)CO)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3Br)N[C@@H](CO)[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3Br)NC(CO)C(CO)O |
