NB1
Summary
| Name: | (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL |
| Formula: | C10 H17 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 247.311 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| OpenEye OEToolkits | 1.5.0 | (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]thiazole-6,7-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N1=C(SC2OC(C(O)C(O)C12)CO)CCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 |
| SMILES | CACTVS | 3.341 | CCCC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC1=NC2C(C(C(OC2S1)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | QWOPEBCGKASVQP-QXOHVQIXSA-N |
