NGW
Summary
| Name: | (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| Formula: | C8 H15 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 221.274 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| OpenEye OEToolkits | 1.9.2 | (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O1C(C(O)C(O)C2NC(SC12)C)CO |
| InChI | InChI | 1.03 | InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | XWPUWEBFKDEDIF-GUHFPMLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 |
| SMILES | CACTVS | 3.385 | C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1NC2C(C(C(OC2S1)CO)O)O |
