OQ1
Summary
| Name: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| Formula: | C9 H14 F2 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 268.281 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},5~{S},6~{S},7~{R},7~{a}~{R})-5-[bis(fluoranyl)methyl]-2-(ethylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC |
| InChI | InChI | 1.03 | InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1 |
| InChIKey | InChI | 1.03 | UDQTXCHQKHIQMH-KYGLGHNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2S1)C(F)F |
| SMILES | CACTVS | 3.385 | CCNC1=N[CH]2[CH](O)[CH](O)[CH](O[CH]2S1)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)C(F)F)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC1=NC2C(C(C(OC2S1)C(F)F)O)O |
