| CAS Number | 1244855-76-2 |
| Catalog Number | AG009X8I(AGN-PC-0WAA9L) |
| Chemical Name | 4-Chloro-5-iodo-pyrrolo[2,3-d]pyriMidine-7-carboxylic acid tert-butyl ester |
| IUPAC Name | tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate |
| InChI | InChI=1S/C11H11ClIN3O2/c1-11(2,3)18-10(17)16-4-6(13)7-8(12)14-5-15-9(7)16/h4-5H,1-3H3 |
| InChI Key | AGIMUTXQXSASMW-UHFFFAOYSA-N |
| MDL Number | MFCD20922795 |
| Molecular Formula | C11H11ClIN3O2 |
| Molecular Weight | 379.5814 |
| SMILES | CC(C)(C)OC(=O)n1cc(c2c1ncnc2Cl)I |
| Synonyms | 1244855-76-2,
4-Chloro-5-iodo-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid tert-butyl ester,
C11H11ClIN3O2,
AMTH004,
DTXSID60726214,
MFCD20922795,
ZINC72338589,
M-1086,
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate,
4-Chloro-5-iodo-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid tert-butyl,
tert-Butyl 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate,
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| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 378.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 379.582g/mol |
| Monoisotopic Mass | 378.958g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
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