NEA
Summary
| Name: | 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE |
| Formula: | C12 H18 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 326.375 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-S-(2-aminoethyl)-5'-thioadenosine |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4R,5R)-2-(2-aminoethylsulfanylmethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCN)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | NCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCN)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCN)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H18N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | APAPOJUCRZTCHD-WOUKDFQISA-N |
