C36
概要
| 表記: | 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| 組成式: | C10 H17 F N3 O8 P |
| 電荷: | 0 |
| 化学式量: | 357.229 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 | 2'-deoxy-5-fluoro-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-[(5R)-4-amino-5-fluoro-5-(hydroxymethyl)-2-oxo-6H-pyrimidin-1-yl]-3-hydroxy-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=C1N=C(N)C(F)(CN1C2OC(C(O)C2)COP(=O)(O)O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C[C@@]1(F)CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C[C]1(F)CO)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H](O[C@H]1N2C[C@@](C(=NC2=O)N)(CO)F)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(OC1N2CC(C(=NC2=O)N)(CO)F)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H17FN3O8P/c11-10(4-15)3-14(9(17)13-8(10)12)7-1-5(16)6(22-7)2-21-23(18,19)20/h5-7,15-16H,1-4H2,(H2,12,13,17)(H2,18,19,20)/t5-,6+,7+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | LOMGOHXNFAWKHS-MPXCPUAZSA-N |
