YCO
概要
| 表記: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one |
| 組成式: | C15 H16 N3 O8 P |
| 電荷: | 0 |
| 化学式量: | 397.277 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 | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,5R)-3-hydroxy-5-(2-oxo-1H-pyrimido[5,4-b][1,4]benzoxazin-3-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 | 12.01 | O=P(O)(O)OCC4OC(N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C3NC2=O |
| SMILES | CACTVS | 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C3NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)N=C3C(=CN(C(=O)N3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)N=C3C(=CN(C(=O)N3)C4CC(C(O4)COP(=O)(O)O)O)O2 |
| InChI | InChI | 1.03 | InChI=1S/C15H16N3O8P/c19-9-5-13(26-12(9)7-24-27(21,22)23)18-6-11-14(17-15(18)20)16-8-3-1-2-4-10(8)25-11/h1-4,6,9,12-13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | CEYLCTLUVICBGV-ZWKOPEQDSA-N |
