2E6
Summary
Name: | pyridin-2-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-2-ylmethyl trihydrogen diphosphate |
OpenEye OEToolkits | 1.7.6 | phosphono pyridin-2-ylmethyl hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(OCc1ncccc1)O |
InChI | InChI | 1.03 | InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10) |
InChIKey | InChI | 1.03 | OARUJIDCMHXHER-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)O[P](O)(=O)OCc1ccccn1 |
SMILES | CACTVS | 3.385 | O[P](O)(=O)O[P](O)(=O)OCc1ccccn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccnc(c1)COP(=O)(O)OP(=O)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccnc(c1)COP(=O)(O)OP(=O)(O)O |