GP0
概要
| 表記: | 5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucopyranosyl]pyrimidine-2,4(1H,3H)-dione |
| 別名: | 5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucosyl]pyrimidine-2,4(1H,3H)-dione 5-fluoro-1-[3-C-(hydroxymethyl)-D-glucosyl]pyrimidine-2,4(1H,3H)-dione; 5-fluoro-1-[3-C-(hydroxymethyl)-glucosyl]pyrimidine-2,4(1H,3H)-dione |
| 組成式: | C11 H15 F N2 O8 |
| 電荷: | 0 |
| 化学式量: | 322.244 Da |
| 分子種別: | D-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucopyranosyl]pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.2 | 1-[(2R,3R,4S,5R,6R)-4,6-bis(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5-fluoranyl-pyrimidine-2,4-dione |
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 | FC1=CN(C(=O)NC1=O)C2OC(C(O)C(O)(C2O)CO)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H15FN2O8/c12-4-1-14(10(20)13-8(4)19)9-7(18)11(21,3-16)6(17)5(2-15)22-9/h1,5-7,9,15-18,21H,2-3H2,(H,13,19,20)/t5-,6-,7+,9-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | ASRLDHHNHXDEKP-RZBPYSQRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@H]([C@H](O)[C@](O)(CO)[C@@H]1O)N2C=C(F)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH]([CH](O)[C](O)(CO)[CH]1O)N2C=C(F)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@]([C@@H]([C@H](O2)CO)O)(CO)O)O)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)(CO)O)O)F |
