A1JIP
Summary
| Name: | (2~{S})-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(4-oxidanyloxan-4-yl)ethanamide |
| Formula: | C24 H31 F3 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 576.586 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(4-oxidanyloxan-4-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H31F3N4O7S/c1-3-30(2)22(35)21(24(36)4-6-37-7-5-24)39-23-20(34)18(19(33)16(11-32)38-23)31-10-15(28-29-31)12-8-13(25)17(27)14(26)9-12/h8-10,16,18-21,23,32-34,36H,3-7,11H2,1-2H3/t16-,18+,19+,20-,21-,23+/m1/s1 |
| InChIKey | InChI | 1.06 | SUPKORZPHWIYLQ-YEJDNYEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(C)C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CCOCC4 |
| SMILES | CACTVS | 3.385 | CCN(C)C(=O)[CH](S[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CCOCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(C)C(=O)[C@H](C1(CCOCC1)O)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(C)C(=O)C(C1(CCOCC1)O)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
