IS3
Summary
| Name: | Isopentenyl Diphosphate Beta-S |
| Synonyms: | O-(3-methylbutyl) trihydrogen thiodiphosphate |
| Formula: | C5 H14 O6 P2 S |
| Formal charge: | 0 |
| Formula weight: | 264.174 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | O-(3-methylbutyl) trihydrogen thiodiphosphate |
| OpenEye OEToolkits | 1.6.1 | [hydroxy(3-methylbutoxy)phosphoryl]oxy-sulfanyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(OP(=O)(OCCC(C)C)O)S |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)CCO[P](O)(=O)O[P](O)(S)=O |
| SMILES | CACTVS | 3.352 | CC(C)CCO[P](O)(=O)O[P](O)(S)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)CCO[P@@](=O)(O)O[P@](=O)(O)S |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CCOP(=O)(O)OP(=O)(O)S |
| InChI | InChI | 1.03 | InChI=1S/C5H14O6P2S/c1-5(2)3-4-10-12(6,7)11-13(8,9)14/h5H,3-4H2,1-2H3,(H,6,7)(H2,8,9,14) |
| InChIKey | InChI | 1.03 | JPPCYMVZXKAWTF-UHFFFAOYSA-N |
