XKA
Summary
| Name: | [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone |
| Formula: | C18 H19 N5 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 465.503 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H19N5O6S2/c1-7-15(31-17(22-7)8-4-19-2-3-20-8)12(26)10-5-21-18(30-10)23-16-14(28)13(27)11(25)9(6-24)29-16/h2-5,9,11,13-14,16,24-25,27-28H,6H2,1H3,(H,21,23)/t9-,11-,13+,14+,16+/m1/s1 |
| InChIKey | InChI | 1.03 | FESQRGIJCSQMRT-UFMGXSJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn4 |
| SMILES | CACTVS | 3.385 | Cc1nc(sc1C(=O)c2sc(N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4cnccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C(C(C(O4)CO)O)O)O |
