C5Y
Summary
| Name: | 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine |
| Formula: | C18 H28 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 473.417 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C18H28N5O8P/c1-2-3-4-5-6-7-12(24)31-32(27,28)29-8-11-14(25)15(26)18(30-11)23-10-22-13-16(19)20-9-21-17(13)23/h9-11,14-15,18,25-26H,2-8H2,1H3,(H,27,28)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | AJYSFZDSJUTHRW-XKLVTHTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
