ZZ9
Summary
| Name: | 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine |
| Formula: | C21 H36 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 517.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(1R)-1-hydroxyundecyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OC(O)CCCCCCCCCC)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCC[C@H](O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CCCCCCCCCC[CH](O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCC[C@H](O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCC(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H36N5O8P/c1-2-3-4-5-6-7-8-9-10-15(27)34-35(30,31)32-11-14-17(28)18(29)21(33-14)26-13-25-16-19(22)23-12-24-20(16)26/h12-15,17-18,21,27-29H,2-11H2,1H3,(H,30,31)(H2,22,23,24)/t14-,15-,17-,18-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | DGBHISUNYLJTLF-SQDDPSDBSA-N |
