2J4
Summary
| Name: | (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| Formula: | C7 H12 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 220.246 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-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)-2-amino-5-(hydroxymethyl)-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)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 |
| SMILES | CACTVS | 3.341 | NC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)SC(=N2)N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C2C(O1)SC(=N2)N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1 |
| InChIKey | InChI | 1.03 | PUFNZEXJKQHIQN-QZABAPFNSA-N |
