UX0
Summary
| Name: | (1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL |
| Formula: | C15 H19 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 305.329 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-methoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H19N3O4/c1-22-11-4-2-3-9-12(11)15(17-7-16-9)18-10-5-8(6-19)13(20)14(10)21/h2-4,7-8,10,13-14,19-21H,5-6H2,1H3,(H,16,17,18)/t8-,10-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | VWYRWNYOVVVFRV-NKBRHBOISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12 |
| SMILES | CACTVS | 3.385 | COc1cccc2ncnc(N[CH]3C[CH](CO)[CH](O)[CH]3O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cccc2c1c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cccc2c1c(ncn2)NC3CC(C(C3O)O)CO |
