RG5
概要
| 表記: | 7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole |
| 組成式: | C15 H13 F N8 O |
| 電荷: | 0 |
| 化学式量: | 340.315 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 | 7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-2-(1~{H}-1,2,3,4-tetrazol-5-yl)morpholine |
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 | Fc1ccc2c3c(ncnc3[NH]c2c1)N1CC(OCC1)c1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C15H13FN8O/c16-8-1-2-9-10(5-8)19-14-12(9)15(18-7-17-14)24-3-4-25-11(6-24)13-20-22-23-21-13/h1-2,5,7,11H,3-4,6H2,(H,17,18,19)(H,20,21,22,23)/t11-/m1/s1 |
| InChIKey | InChI | 1.06 | BPQSGQBVNCJOKS-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(N4CCO[C@H](C4)c5[nH]nnn5)c23)c1 |
| SMILES | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(N4CCO[CH](C4)c5[nH]nnn5)c23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4)c5[nH]nnn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)c5[nH]nnn5 |
