| CAS Number | 317807-10-6 |
| Catalog Number | AG00C9BX(AGN-PC-0R7339) |
| Chemical Name | (S)-2-(((3,5-Dimethyl-4-nitropyridin-2-yl)methyl)sulfinyl)-5-methoxy-1H-benzo[d]imidazole |
| IUPAC Name | 2-[(3,5-dimethyl-4-nitropyridin-2-yl)methylsulfinyl]-6-methoxy-1H-benzimidazole |
| InChI | InChI=1S/C16H16N4O4S/c1-9-7-17-14(10(2)15(9)20(21)22)8-25(23)16-18-12-5-4-11(24-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,18,19) |
| InChI Key | PFDONLPWKWJOCD-UHFFFAOYSA-N |
| MDL Number | MFCD30719654 |
| Molecular Formula | C16H16N4O4S |
| Molecular Weight | 360.3876 |
| SMILES | O=[S@](C1=NC2=CC(OC)=CC=C2N1)CC3=NC=C(C)C([N+]([O-])=O)=C3C |
| Synonyms | 317807-10-6,
4-Desmethoxy-4-nitro Omeprazole,
rac 4-Desmethoxy-4-nitro Omeprazole,
SCHEMBL1268878,
RT-015345,
FT-0666061,
J-018535,
2-[[(3,5-Dimethyl-4-nitro-2-pyridinyl)methyl]sulfinyl]-5-methoxy-1H-benzimidazole,
5-Methoxy-2-{(S)-[(4-nitro-3,5-dimethyl-pyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole,
PFDONLPWKWJOCD-UHFFFAOYSA-N,
CID9906891,
2-[(3,5-dimethyl-4-nitro-pyridin-2-yl)methylsulfinyl]-6-methoxy-1H-benzoimidazole,
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| Complexity | 517 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 360.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 360.388g/mol |
| Monoisotopic Mass | 360.089g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 133A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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