0CG
Summary
| Name: | prop-2-yn-1-yl trihydrogen diphosphate |
| Formula: | C3 H6 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 216.023 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | prop-2-yn-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.6 | phosphono prop-2-ynyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(OCC#C)O |
| InChI | InChI | 1.03 | InChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6) |
| InChIKey | InChI | 1.03 | CEUAGVILADDFJF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[P](O)(=O)O[P](O)(=O)OCC#C |
| SMILES | CACTVS | 3.370 | O[P](O)(=O)O[P](O)(=O)OCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CCOP(=O)(O)OP(=O)(O)O |
