6CF
概要
| 表記: | 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine |
| 組成式: | C10 H16 F2 N3 O12 P3 |
| 電荷: | 0 |
| 化学式量: | 501.165 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 | 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[bis(fluoranyl)-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
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)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@](=O)(C(F)(F)[P@](=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16F2N3O12P3/c11-10(12,29(20,21)27-30(22,23)24)28(18,19)25-4-6-5(16)3-8(26-6)15-2-1-7(13)14-9(15)17/h1-2,5-6,8,16H,3-4H2,(H,18,19)(H,20,21)(H2,13,14,17)(H2,22,23,24)/t5-,6+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | NCCTXZHZERSHKT-SHYZEUOFSA-N |
