H5H
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Formula: | C22 H22 F4 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 514.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H22F4N4O4S/c1-9-3-5-10(6-4-9)35-22-21(33)19(20(32)12(8-31)34-22)30-7-11(28-29-30)13-14(23)16(25)18(27-2)17(26)15(13)24/h3-7,12,19-22,27,31-33H,8H2,1-2H3/t12-,19+,20+,21-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | IVLMVDLBOITPES-ZQQHFERWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](Sc4ccc(C)cc4)[C@@H]3O |
| SMILES | CACTVS | 3.385 | CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[CH]3[CH](O)[CH](CO)O[CH](Sc4ccc(C)cc4)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O |
