URX
概要
| 表記: | [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate |
| 組成式: | C12 H17 N2 O8 P |
| 電荷: | 0 |
| 化学式量: | 348.246 Da |
| 分子種別: | DNA linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.0 | [(1R,2R,4R,6R,7S)-6-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-methyl-5-oxabicyclo[2.2.1]heptan-4-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 | O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(C2)C)C3O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=CC(=O)NC3=O |
| SMILES | CACTVS | 3.370 | C[CH]1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH]2O)N3C=CC(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1C[C@]2([C@H]([C@@H]1[C@@H](O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CC2(C(C1C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8-,9+,10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | BIKPERMTZJFCSY-VOLLVAIWSA-N |
