UWJ
概要
| 表記: | 5-methyl-1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 組成式: | C11 H17 N2 O8 P Se |
| 電荷: | 0 |
| 化学式量: | 415.195 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-methyl-1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-methylselanyl-3-oxidanyl-oxolan-2-yl]methyl 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 |
| SMILES | ACDLabs | 12.01 | C1(NC(C(=CN1C2OC(COP(=O)(O)O)C(O)C2[Se]C)C)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H17N2O8PSe/c1-5-3-13(11(16)12-9(5)15)10-8(23-2)7(14)6(21-10)4-20-22(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | KLYIIOBIPBBIGV-BDNRQGISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)[Se]C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)[Se]C |
