1YT
概要
| 表記: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide |
| 組成式: | C27 H36 F4 N2 O4 S |
| 電荷: | 0 |
| 化学式量: | 560.644 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide |
| OpenEye OEToolkits | 1.7.6 | (1R,3S,4S,5R)-3-[[4-azanyl-3-fluoranyl-5-[(2R)-1,1,1-tris(fluoranyl)-3-methoxy-propan-2-yl]oxy-phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxidanylidene-thian-4-ol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COC)c3 |
| InChI | InChI | 1.03 | InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1 |
| InChIKey | InChI | 1.03 | FIUDDEQHPBHZBI-XPLIUGCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COC[CH](Oc1cc(C[CH]2C[S](=O)C[CH](NCc3cccc(c3)C(C)(C)C)[CH]2O)cc(F)c1N)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cccc(c1)CN[C@H]2C[S@](=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)O[C@H](COC)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3cc(c(c(c3)F)N)OC(COC)C(F)(F)F |
