NDN
概要
| 表記: | 2'-DEOXY-5-NITROURIDINE 5'-(DIHYDROGEN PHOSPHATE) |
| 別名: | [(2R,3S,5R)-3-HYDROXY-5-(5-NITRO-2,4-DIOXO-PYRIMIDIN-1-YL)OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE |
| 組成式: | C9 H12 N3 O10 P |
| 電荷: | 0 |
| 化学式量: | 353.179 Da |
| 分子種別: | DNA LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 2'-deoxy-5-nitrouridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-(5-nitro-2,4-dioxo-pyrimidin-1-yl)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 | 10.04 | [O-][N+](=O)C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)[N+](=O)[O-])COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(OC1N2C=C(C(=O)NC2=O)[N+](=O)[O-])COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H12N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h2,5-7,13H,1,3H2,(H,10,14,15)(H2,18,19,20)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | LVLPVLNNXRTCHP-RRKCRQDMSA-N |
