XTL
概要
| 表記: | [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| 組成式: | C12 H17 N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 332.246 Da |
| 分子種別: | DNA LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | [(1S,4R,6R)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1S,4R,6R)-6-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1-cyclohex-2-enyl]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=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)CC2O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C2)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](C=C2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N2O7P/c1-7-5-14(12(17)13-11(7)16)9-3-2-8(10(15)4-9)6-21-22(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | PIQIDTLVJACCCC-LPEHRKFASA-N |
