SW6
概要
| 表記: | 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate |
| 組成式: | C16 H22 N3 O5 P S |
| 電荷: | 0 |
| 化学式量: | 399.402 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C16H22N3O5PS/c1-4-13(20)15-12(7-11-8-18-10(3)19-16(11)17)9(2)14(26-15)5-6-24-25(21,22)23/h8H,4-7H2,1-3H3,(H2,17,18,19)(H2,21,22,23) |
| InChIKey | InChI | 1.06 | UPALPHQNKOKTHW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N |
| SMILES | CACTVS | 3.385 | CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)c1c(c(c(s1)CCOP(=O)(O)O)C)Cc2cnc(nc2N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)c1c(c(c(s1)CCOP(=O)(O)O)C)Cc2cnc(nc2N)C |
