Q2F
Summary
| Name: | ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide |
| Formula: | C26 H34 F N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 563.641 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H34FN5O6S/c1-2-31-16-28-24-23(31)25(33)30-26(34)32(24)15-18-5-3-17(4-6-18)14-29-39(35,36)20-7-8-22(21(27)13-20)38-19-9-11-37-12-10-19/h7-8,13,16-19,29H,2-6,9-12,14-15H2,1H3,(H,30,33,34)/t17-,18- |
| InChIKey | InChI | 1.06 | VVDLGKLWWYITRX-IYARVYRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1cnc2N(C[C@@H]3CC[C@H](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12 |
| SMILES | CACTVS | 3.385 | CCn1cnc2N(C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS(=O)(=O)c4ccc(c(c4)F)OC5CCOCC5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS(=O)(=O)c4ccc(c(c4)F)OC5CCOCC5 |
