1R3
Summary
| Name: | N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| Formula: | C21 H45 N2 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 532.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 1.7.6 | [(3R)-2,2-dimethyl-4-[[3-[3-[nonyl-bis(oxidanyl)-$l^{4}-sulfanyl]propylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | ZGCXUZRDGZYOOW-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCS(CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCS(CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)(O)O |
