XDA
Summary
| Name: | 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate |
| Formula: | C20 H28 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 469.425 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | [4-(2-phosphonooxyethylcarbamoyl)phenyl]methyl N-[(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCCNC(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H28N3O8P/c1-23(2)19(25)16-5-3-4-6-17(16)22-20(26)30-13-14-7-9-15(10-8-14)18(24)21-11-12-31-32(27,28)29/h4,6-10,16-17H,3,5,11-13H2,1-2H3,(H,21,24)(H,22,26)(H2,27,28,29)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | MBWSSOJOAZHENI-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O |
