A1L7J
Summary
| Name: | 4-[7-methyl-2,6-bis(oxidanylidene)-1-prop-2-ynyl-8-[2-[3-(trifluoromethyl)phenyl]ethyl]purin-3-yl]butylphosphonic acid |
| Formula: | C22 H24 F3 N4 O5 P |
| Formal charge: | 0 |
| Formula weight: | 512.419 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[7-methyl-2,6-bis(oxidanylidene)-1-prop-2-ynyl-8-[2-[3-(trifluoromethyl)phenyl]ethyl]purin-3-yl]butylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H24F3N4O5P/c1-3-11-29-20(30)18-19(28(21(29)31)12-4-5-13-35(32,33)34)26-17(27(18)2)10-9-15-7-6-8-16(14-15)22(23,24)25/h1,6-8,14H,4-5,9-13H2,2H3,(H2,32,33,34) |
| InChIKey | InChI | 1.06 | HMTOKAHHYDQCJD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(CCc2cccc(c2)C(F)(F)F)nc3N(CCCC[P](O)(O)=O)C(=O)N(CC#C)C(=O)c13 |
| SMILES | CACTVS | 3.385 | Cn1c(CCc2cccc(c2)C(F)(F)F)nc3N(CCCC[P](O)(O)=O)C(=O)N(CC#C)C(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(nc2c1C(=O)N(C(=O)N2CCCCP(=O)(O)O)CC#C)CCc3cccc(c3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(nc2c1C(=O)N(C(=O)N2CCCCP(=O)(O)O)CC#C)CCc3cccc(c3)C(F)(F)F |
