| CAS Number | 1353977-93-1 |
| Catalog Number | AG009HZ0(AGN-PC-0H0Y8D) |
| Chemical Name | 1-(6-Methoxy-2-methylsulfanyl-pyrimidin-4-yl)-azetidine-3-carboxylic acid |
| IUPAC Name | 1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)azetidine-3-carboxylic acid |
| InChI | InChI=1S/C10H13N3O3S/c1-16-8-3-7(11-10(12-8)17-2)13-4-6(5-13)9(14)15/h3,6H,4-5H2,1-2H3,(H,14,15) |
| InChI Key | UALMWMCWESEAGV-UHFFFAOYSA-N |
| MDL Number | MFCD21098808 |
| Molecular Formula | C10H13N3O3S |
| Molecular Weight | 255.2935 |
| SMILES | O=C(C1CN(C2=NC(SC)=NC(OC)=C2)C1)O |
| Synonyms | 1353977-93-1,
1-(6-Methoxy-2-(methylthio)pyrimidin-4-yl)azetidine-3-carboxylic acid,
1-(6-Methoxy-2-methylsulfanyl-pyrimidin-4-yl)-azetidine-3-carboxylic acid,
ZINC79439966,
AKOS024463730,
AK159616,
AJ-123616,
AX8292904,
CS-0062014,
ST24037495,
1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)azetidine-3-carboxylic acid,
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| Complexity | 286 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.292g/mol |
| Monoisotopic Mass | 255.068g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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