AMF
Summary
| Name: | (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol |
| Formula: | C15 H28 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 332.459 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol |
| OpenEye OEToolkits | 1.6.1 | (5S,6R,7S,8R,8aS)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[4,3-f]pyridine-5,6,7,8-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N(=C1\SCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCCCCCN=C1SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12 |
| SMILES | CACTVS | 3.352 | CCCCCCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCCCCCCCN=C1N2[C@H](CS1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCCCCCCCN=C1N2C(CS1)C(C(C(C2O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | HXWFEIXEWVGTGU-KRIYVDMXSA-N |
