F5H
概要
| 表記: | 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-altro-heptitol |
| 組成式: | C12 H18 F N2 O8 P |
| 電荷: | 0 |
| 化学式量: | 368.252 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 | 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-altro-heptitol |
| OpenEye OEToolkits | 1.7.6 | [(1S)-1-[(2S,3R,4S,5R)-4-fluoranyl-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxan-2-yl]ethyl] 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)OC(C2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H18FN2O8P/c1-5-3-15(12(18)14-11(5)17)7-4-22-10(9(16)8(7)13)6(2)23-24(19,20)21/h3,6-10,16H,4H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t6-,7+,8-,9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | PKEVEDVMICJXCG-CVPUBMOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](O[P](O)(O)=O)[C@H]1OC[C@H]([C@H](F)[C@@H]1O)N2C=C(C)C(=O)NC2=O |
| SMILES | CACTVS | 3.370 | C[CH](O[P](O)(O)=O)[CH]1OC[CH]([CH](F)[CH]1O)N2C=C(C)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@@H]2CO[C@@H]([C@H]([C@H]2F)O)[C@H](C)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2COC(C(C2F)O)C(C)OP(=O)(O)O |
