SI6
概要
| 表記: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| 組成式: | C16 H16 F2 N4 O S |
| 電荷: | 0 |
| 化学式量: | 350.386 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 | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| OpenEye OEToolkits | 1.9.2 | (4aR,6R,8aS)-8a-[2,4-bis(fluoranyl)phenyl]-6-(1H-pyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine |
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 | Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N |
| InChI | InChI | 1.03 | InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1 |
| InChIKey | InChI | 1.03 | KLYAOLDBWRAAEM-JJMVLAAESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F |
| SMILES | CACTVS | 3.385 | NC1=N[C]2(CO[CH](C[CH]2CS1)c3c[nH]nc3)c4ccc(F)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4 |
