SH5
Summary
| Name: | 5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine |
| Formula: | C18 H27 Br N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 552.313 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.9.2 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 8-bromanyloctanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | BrCCCCCCCC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C18H27BrN5O8P/c19-7-5-3-1-2-4-6-12(25)32-33(28,29)30-8-11-14(26)15(27)18(31-11)24-10-23-13-16(20)21-9-22-17(13)24/h9-11,14-15,18,26-27H,1-8H2,(H,28,29)(H2,20,21,22)/t11-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | UBTOIYSSWKLJCN-XKLVTHTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCCCBr)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCCCBr)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCCCCCBr)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCCCCBr)O)O)N |
