ATL
概要
| 表記: | [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| 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 | 1-{2,5-anhydro-4-[(phosphonooxy)methyl]-beta-D-lyxofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.5.0 | [(1S,4S,5R,7R)-7-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3,6-dioxabicyclo[2.2.1]heptan-1-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)C3OC2(C(O)C3OC2)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2O[C@@]3(CO[C@H]2[C@H]3O)CO[P](O)(O)=O)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@H]([C@](O2)(CO3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H15N2O9P/c1-5-2-13(10(16)12-8(5)15)9-6-7(14)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,16)(H2,17,18,19)/t6-,7+,9+,11-/m0/s1 |
| InChIKey | InChI | 1.03 | BXKGBLDLIZEIJX-QJSROADHSA-N |
