A1EV1
Summary
| Name: | ~{N}-[(3-azanyloxetan-3-yl)methyl]-2-[1,1-bis(oxidanylidene)-3,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-4-yl]-6-methyl-quinazolin-4-amine |
| Synonyms: | Ziresovir |
| Formula: | C22 H25 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 439.531 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3-azanyloxetan-3-yl)methyl]-2-[1,1-bis(oxidanylidene)-3,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-4-yl]-6-methyl-quinazolin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) |
| InChIKey | InChI | 1.06 | GAAICKUTDBZCMT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2nc(nc(NCC3(N)COC3)c2c1)N4CC[S](=O)(=O)c5ccccc5C4 |
| SMILES | CACTVS | 3.385 | Cc1ccc2nc(nc(NCC3(N)COC3)c2c1)N4CC[S](=O)(=O)c5ccccc5C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)c(nc(n2)N3CCS(=O)(=O)c4ccccc4C3)NCC5(COC5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)c(nc(n2)N3CCS(=O)(=O)c4ccccc4C3)NCC5(COC5)N |
