HDX
Summary
| Name: | ({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H)-yl}methyl)phosphonic acid |
| Formula: | C8 H13 N O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 329.138 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H)-yl}methyl)phosphonic acid |
| OpenEye OEToolkits | 1.7.0 | [3-hydroxy-2-oxo-4-(2-phosphonooxyethyl)pyridin-1-yl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCCC=1C=CN(C(=O)C=1O)CP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | OC1=C(CCO[P](O)(O)=O)C=CN(C[P](O)(O)=O)C1=O |
| SMILES | CACTVS | 3.370 | OC1=C(CCO[P](O)(O)=O)C=CN(C[P](O)(O)=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H13NO9P2/c10-7-6(2-4-18-20(15,16)17)1-3-9(8(7)11)5-19(12,13)14/h1,3,10H,2,4-5H2,(H2,12,13,14)(H2,15,16,17) |
| InChIKey | InChI | 1.03 | RMAJJEZWSTVCSS-UHFFFAOYSA-N |
