QBI
Summary
| Name: | ~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide |
| Synonyms: | N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide |
| Formula: | C12 H16 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 296.345 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O3S/c13-11-9(8-14-12(17)16-11)4-3-7-15-20(18,19)10-5-1-2-6-10/h8,10,15H,1-2,5-7H2,(H3,13,14,16,17) |
| InChIKey | InChI | 1.06 | NLRKPGXUNFPAJK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N |
