AAT
Summary
| Name: | S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE |
| Formula: | C18 H29 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 423.533 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-S-[(1E)-6-amino-1-(2-aminoethylidene)hexyl]-5'-thioadenosine |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1,8-diaminooct-2-en-3-ylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=C/CN |
| SMILES | CACTVS | 3.341 | NCCCCCC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=CCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN)CCCCCN)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | SUUGLGYBZXSJAA-SCFUHWHPSA-N |
