A1I88
Summary
| Name: | 5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one |
| Formula: | C15 H12 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 383.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H12F3N5O4/c16-12-10-11(23(22-12)3-4-24)13(25)21-14(20-10)19-6-7-1-2-8-9(5-7)27-15(17,18)26-8/h1-2,5,24H,3-4,6H2,(H2,19,20,21,25) |
| InChIKey | InChI | 1.06 | KHEIVJSMPVGALA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCn1nc(F)c2N=C(NCc3ccc4OC(F)(F)Oc4c3)NC(=O)c12 |
| SMILES | CACTVS | 3.385 | OCCn1nc(F)c2N=C(NCc3ccc4OC(F)(F)Oc4c3)NC(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CNC3=Nc4c(n(nc4F)CCO)C(=O)N3)OC(O2)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CNC3=Nc4c(n(nc4F)CCO)C(=O)N3)OC(O2)(F)F |
