2E4
Summary
| Name: | pyridin-3-ylmethyl trihydrogen diphosphate |
| Formula: | C6 H9 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 269.086 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | pyridin-3-ylmethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.6 | phosphono pyridin-3-ylmethyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(OCc1cccnc1)O |
| InChI | InChI | 1.03 | InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,11,12)(H2,8,9,10) |
| InChIKey | InChI | 1.03 | ZGCXLEIPHNIRMO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)O[P](O)(=O)OCc1cccnc1 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)O[P](O)(=O)OCc1cccnc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)COP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)COP(=O)(O)OP(=O)(O)O |
