X9L
Summary
| Name: | 5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine |
| Formula: | C19 H23 Br N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 495.393 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-[(3-bromophenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cccc(c1)CNCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C19H23BrN6O3S/c20-12-3-1-2-11(6-12)7-22-4-5-30-8-13-15(27)16(28)19(29-13)26-10-25-14-17(21)23-9-24-18(14)26/h1-3,6,9-10,13,15-16,19,22,27-28H,4-5,7-8H2,(H2,21,23,24)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | JGFTVBMOETWOQF-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNCc4cccc(Br)c4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNCc4cccc(Br)c4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)CNCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)CNCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
