553
概要
| 表記: | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
| 組成式: | C13 H14 F N5 O |
| 電荷: | 0 |
| 化学式量: | 275.282 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
| OpenEye OEToolkits | 1.5.0 | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
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 | 10.04 | O=C2c1cc(nc1C(CN2)CCF)c3nc(ncc3)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nccc(n1)c2[nH]c3[C@@H](CCF)CNC(=O)c3c2 |
| SMILES | CACTVS | 3.341 | Nc1nccc(n1)c2[nH]c3[CH](CCF)CNC(=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cnc(nc1c2cc3c([nH]2)[C@H](CNC3=O)CCF)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cnc(nc1c2cc3c([nH]2)C(CNC3=O)CCF)N |
| InChI | InChI | 1.03 | InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | LCBAQTCTQXHTJG-ZETCQYMHSA-N |
