TLB
概要
| 表記: | 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE |
| 組成式: | C11 H15 N2 O9 P |
| 電荷: | 0 |
| 化学式量: | 350.219 Da |
| 分子種別: | RNA LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | [(1R,2R,4R,5S)-1-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,6-dioxabicyclo[3.2.0]hept-2-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1R,2R,4R,5S)-1-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3,6-dioxabicyclo[3.2.0]heptan-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 | 10.04 | O=C1C(=CN(C(=O)N1)C3OC(C2(O)COC23)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3(O)CO[C@H]23)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[C]3(O)CO[CH]23)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@](CO3)([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C3C(CO3)(C(O2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H15N2O9P/c1-5-2-13(10(15)12-8(5)14)9-7-11(16,4-20-7)6(22-9)3-21-23(17,18)19/h2,6-7,9,16H,3-4H2,1H3,(H,12,14,15)(H2,17,18,19)/t6-,7-,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | PZOSKPASRDLNLU-LUQPRHOASA-N |
