B32
Summary
| Name: | 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine |
| Synonyms: | S-adenosyl-N-decyl-aminoethyl (SADAE) |
| Formula: | C22 H38 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 466.641 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-(decylamino)ethylsulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCNCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCNCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCNCCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | CJIJFWHOTNCRDA-WGQQHEPDSA-N |
