| CAS Number | 953787-60-5 |
| Catalog Number | AG003TJW(AGN-PC-0WBLD4) |
| Chemical Name | PANTOPRAZOLE N-OXIDE |
| IUPAC Name | 6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole |
| InChI | InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-21(22)12(14(13)25-2)8-27(23)16-19-10-4-3-9(26-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20) |
| InChI Key | BHJURHFGXQKOST-UHFFFAOYSA-N |
| MDL Number | MFCD09841142 |
| Molecular Formula | C16H15F2N3O5S |
| Molecular Weight | 399.3692 |
| SMILES | FC(OC=1C=CC2=C(NC(=N2)S(=O)CC2=[N+](C=CC(=C2OC)OC)[O-])C1)F |
| Synonyms | Pantoprazole N-Oxide,
953787-60-5,
2-(((6-(Difluoromethoxy)-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,4-dimethoxypyridine 1-oxide,
6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole,
CTK8G2268,
DTXSID00635351,
FT-0673510,
2-(((6-(Difluoromethoxy)-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,4-dimethoxypyridine1-oxide,
2-[[[5-(Difluoromethoxy)-1H-benzoimidazole-2-yl]sulfinyl]methyl]-3,4-dimethoxypyridine 1-oxide,
5-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole,
6-(Difluoromethoxy)-2-[(3,4-dimethoxy-1-oxo-1lambda~5~-pyridin-2-yl)methanesulfinyl]-1H-benzimidazole,
6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-1-oxido-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole,
ACN-043819,
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| Complexity | 520 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 399.07g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 399.369g/mol |
| Monoisotopic Mass | 399.07g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 118A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
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