IPE
Summary
| Name: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE |
| Synonyms: | ISOPENTENYL PYROPHOSPHATE |
| Formula: | C5 H12 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 246.092 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-methylbut-3-en-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | 3-methylbut-3-enyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OP(=O)(O)O)(OCC\C(=C)C)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC(=C)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=C)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) |
| InChIKey | InChI | 1.03 | NUHSROFQTUXZQQ-UHFFFAOYSA-N |
