10D
Summary
Name: | (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate |
Formula: | C5 H11 F O7 P2 |
Formal charge: | 0 |
Formula weight: | 264.083 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate |
OpenEye OEToolkits | 1.7.6 | [(E)-4-fluoranyl-3-methyl-but-2-enyl] phosphono hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(OC\C=C(/C)CF)O |
InChI | InChI | 1.03 | InChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+ |
InChIKey | InChI | 1.03 | OAODEACEICJXDG-GORDUTHDSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C\C(CF)=C/CO[P](O)(=O)O[P](O)(O)=O |
SMILES | CACTVS | 3.370 | CC(CF)=CCO[P](O)(=O)O[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C(=C\COP(=O)(O)OP(=O)(O)O)/CF |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CCOP(=O)(O)OP(=O)(O)O)CF |