U08
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile |
| Synonyms: | Remdesivir, reacted form |
| Formula: | C12 H13 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 291.263 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | BRDWIEOJOWJCLU-LTGWCKQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO)[C@@H](O)[C@H]3O)C#N |
| SMILES | CACTVS | 3.385 | Nc1ncnn2c1ccc2[C]3(O[CH](CO)[CH](O)[CH]3O)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)CO)O)O)C#N |
