C49
Summary
| Name: | 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE |
| Formula: | C10 H15 F N3 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 371.279 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-5-fluoro-5-methyl-6-thioxocytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S)-5-[(5R)-5-fluoro-4-imino-5-methyl-2-oxo-6-sulfanylidene-1,3-diazinan-1-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N(C(=S)C(F)(C(=[N@H])N1)C)C2OC(C(O)C2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@]1(F)C(=N)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=S |
| SMILES | CACTVS | 3.341 | C[C]1(F)C(=N)NC(=O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=S |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C/1\[C@@](C(=S)N(C(=O)N1)C2C[C@@H]([C@H](O2)COP(=O)(O)O)O)(C)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C1C(C(=S)N(C(=O)N1)C2CC(C(O2)COP(=O)(O)O)O)(C)F |
| InChI | InChI | 1.03 | InChI=1S/C10H15FN3O7PS/c1-10(11)7(12)13-9(16)14(8(10)23)6-2-4(15)5(21-6)3-20-22(17,18)19/h4-6,15H,2-3H2,1H3,(H2,12,13,16)(H2,17,18,19)/t4-,5+,6+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | YTBJQSMBUHMWBV-AVAJSQPUSA-N |
