| CAS Number | 924663-40-1 |
| Catalog Number | AG00GXCV(AGN-PC-0VZNO2) |
| Chemical Name | Rabeprazole Sulfide N-Oxide |
| EC Number | 700-940-8 |
| IUPAC Name | 2-[[4-(3-methoxypropoxy)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfanyl]-1H-benzimidazole |
| InChI | InChI=1S/C18H21N3O3S/c1-13-16(21(22)9-8-17(13)24-11-5-10-23-2)12-25-18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20) |
| InChI Key | CGSOUPMFBQXHAH-UHFFFAOYSA-N |
| MDL Number | MFCD28988987 |
| Molecular Formula | C18H21N3O3S |
| Molecular Weight | 359.4426 |
| SMILES | COCCCOc1ccn(=O)c(CSc2nc3ccccc3[nH]2)c1C |
| Synonyms | Rabeprazole Sulfide N-Oxide,
924663-40-1,
DTXSID30582521,
ZINC35076486,
FT-0674303,
2-[[[4-(3-Methoxypropoxy)-3-methyl-1-oxido-2-pyridinyl]methyl]thio]-1H-benzimidazole,
2-({[4-(3-Methoxypropoxy)-3-methyl-1-oxo-1lambda~5~-pyridin-2-yl]methyl}sulfanyl)-1H-benzimidazole,
CGSOUPMFBQXHAH-UHFFFAOYSA-N,
|
| Complexity | 404 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 359.13g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 359.444g/mol |
| Monoisotopic Mass | 359.13g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 97.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number