HRX
Summary
| Name: | [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid) |
| Formula: | C8 H13 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 297.139 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.6 | (1-oxidanyl-1-phosphono-3-pyridin-3-yl-propyl)phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16) |
| InChIKey | InChI | 1.03 | ILROXFQHACCDLA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O |
