WFL
Summary
| Name: | 5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine |
| Formula: | C14 H23 N6 O6 P |
| Formal charge: | 0 |
| Formula weight: | 402.343 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-(butylamino)(hydroxy)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-~{N}-butyl-phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C14H23N6O6P/c1-2-3-4-19-27(23,24)25-5-8-10(21)11(22)14(26-8)20-7-18-9-12(15)16-6-17-13(9)20/h6-8,10-11,14,21-22H,2-5H2,1H3,(H2,15,16,17)(H2,19,23,24)/t8-,10-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.06 | JCDWYZKYCCUIPS-IDTAVKCVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCN[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCNP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
