60V
概要
| 表記: | 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile |
| 組成式: | C18 H18 F N7 O2 S |
| 電荷: | 0 |
| 化学式量: | 415.445 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 | 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile |
| OpenEye OEToolkits | 2.0.4 | 5-[(4~{a}~{R},7~{a}~{R})-2-azanylidene-6-(5-fluoranyl-4-methoxy-6-methyl-pyrimidin-2-yl)-3-methyl-4-oxidanylidene-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7~{a}-yl]thiophene-2-carbonitrile |
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 | N1/C(N(C(=O)C2CN(CC12c3sc(cc3)C#N)c4nc(C)c(c(n4)OC)F)C)=N |
| InChI | InChI | 1.03 | InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | ZPAVWCJTQRQRQL-VOJFVSQTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N |
| SMILES | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OC)F)C)c4ccc(s4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)OC)F |
