| CAS Number | 103876-98-8 |
| Catalog Number | AG008X8E(AGN-PC-0A2AJ4) |
| Chemical Name | 4-Hydroxy omeprazole sulfide |
| IUPAC Name | 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1H-pyridin-4-one |
| InChI | InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) |
| InChI Key | LVUFHVGKGMRSQW-UHFFFAOYSA-N |
| MDL Number | MFCD18379486 |
| Molecular Formula | C16H17N3O2S |
| Molecular Weight | 315.3901 |
| SMILES | OC1=C(C)C=NC(CSC2=NC3=CC=C(C=C3N2)OC)=C1C |
| Synonyms | 4-Hydroxy Omeprazole Sulfide,
103876-98-8,
Omeprazole Pyridone,
PYR331,
SCHEMBL7851921,
SCHEMBL15786956,
DTXSID50708701,
ZINC65742967,
API0013672,
FT-0669921,
J-001052,
2-[[(5-Methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-4-pyridinol,
2-[[(6-Methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-4-pyridinol,
2-{[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]methyl}-3,5-dimethylpyridin-4(1H)-one,
4-Pyridinol, 2-[[(6-methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-,
|
| Complexity | 518 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 315.391g/mol |
| Monoisotopic Mass | 315.104g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number