F86
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| Synonyms: | Remdesivir, bound form |
| Formula: | C12 H14 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 371.243 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(2R,3S,4R,5R)-5-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl dihydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)ncnn21 |
| InChI | InChI | 1.06 | InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1 |
| InChIKey | InChI | 1.06 | ZBHOHJWLOOFLMW-LTGWCKQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N |
| SMILES | CACTVS | 3.385 | Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(O)=O)[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)COP(=O)(O)O)O)O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)O)O)O)C#N |
