U5R
概要
表記: | 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione |
組成式: | C10 H14 F N2 O8 P |
電荷: | 0 |
化学式量: | 340.199 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione |
OpenEye OEToolkits | 1.9.2 | [(1R)-1-[(2S,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-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=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)(O)=O |
InChI | InChI | 1.03 | InChI=1S/C10H14FN2O8P/c1-4(21-22(17,18)19)8-7(15)6(11)9(20-8)13-3-2-5(14)12-10(13)16/h2-4,6-9,15H,1H3,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+,8-,9-/m1/s1 |
InChIKey | InChI | 1.03 | AVNIYVQWHJOOLV-DDIGBBAMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O |
SMILES | CACTVS | 3.385 | C[CH](O[P](O)(O)=O)[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O |