A1JIK
Summary
| Name: | (2~{S})-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-3-methyl-1-(3-methylazetidin-1-yl)-3-oxidanyl-butan-1-one |
| Formula: | C23 H29 F3 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 546.56 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-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-3-methyl-1-(3-methylazetidin-1-yl)-3-oxidanyl-butan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H29F3N4O6S/c1-10-6-29(7-10)21(34)20(23(2,3)35)37-22-19(33)17(18(32)15(9-31)36-22)30-8-14(27-28-30)11-4-12(24)16(26)13(25)5-11/h4-5,8,10,15,17-20,22,31-33,35H,6-7,9H2,1-3H3/t15-,17+,18+,19-,20-,22+/m1/s1 |
| InChIKey | InChI | 1.06 | YQFLLECZNSPKOD-NEPABGFXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1CN(C1)C(=O)[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C(C)(C)O |
| SMILES | CACTVS | 3.385 | CC1CN(C1)C(=O)[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1CN(C1)C(=O)[C@H](C(C)(C)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 | CC1CN(C1)C(=O)C(C(C)(C)O)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
