| CAS Number | 1820739-67-0 |
| Catalog Number | AG00I13S(AGN-PC-0WR47E) |
| Chemical Name | tert-Butyl 4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate |
| IUPAC Name | tert-butyl 4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate |
| InChI | InChI=1S/C11H13N3O3/c1-11(2,3)17-10(16)14-5-4-7-8(14)12-6-13-9(7)15/h4-6H,1-3H3,(H,12,13,15) |
| InChI Key | MECVZDFNZMOMTB-UHFFFAOYSA-N |
| MDL Number | MFCD27981328 |
| Molecular Formula | C11H13N3O3 |
| Molecular Weight | 235.2392 |
| SMILES | O=C(n1ccc2c1nc[nH]c2=O)OC(C)(C)C |
| Synonyms | TERT-BUTYL 4-OXO-3H-PYRROLO[2,3-D]PYRIMIDINE-7-CARBOXYLATE,
1820739-67-0,
tert-Butyl 4-hydroxy-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate,
tert-Butyl 4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7(4H)-carboxylate,
ZINC97756667,
N/A,
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| Complexity | 373 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.243g/mol |
| Monoisotopic Mass | 235.096g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.7A^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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