TAF
概要
表記: | 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHATE |
組成式: | C10 H14 F N2 O8 P |
電荷: | 0 |
化学式量: | 340.199 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 | 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione |
OpenEye OEToolkits | 1.5.0 | [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-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=C1NC(=O)N(C=C1C)C2OC(C(O)C2F)COP(=O)(O)O |
SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O |
SMILES | CACTVS | 3.341 | CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F |
InChI | InChI | 1.03 | InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/m1/s1 |
InChIKey | InChI | 1.03 | XJQFIHYTCPKUTK-JVZYCSMKSA-N |