| CAS Number | 1075237-97-6 |
| Catalog Number | AG008TOY(AGN-PC-0WG44A) |
| Chemical Name | beta-lactamase-IN-1 |
| IUPAC Name | 4-(1,3-dihydroxypropan-2-yl)-6-methoxypyrido[2,3-b]pyrazin-3-one |
| InChI | InChI=1S/C11H13N3O4/c1-18-9-3-2-8-11(13-9)14(7(5-15)6-16)10(17)4-12-8/h2-4,7,15-16H,5-6H2,1H3 |
| InChI Key | VOAJCTMMHSBQGS-UHFFFAOYSA-N |
| MDL Number | MFCD28991959 |
| Molecular Formula | C11H13N3O4 |
| Molecular Weight | 251.2386 |
| SMILES | COc1ccc2c(n1)n(c(=O)cn2)C(CO)CO |
| Synonyms | beta-lactamase-IN-1,
1075237-97-6,
4-(1,3-Dihydroxypropan-2-yl)-6-methoxypyrido[2,3-b]pyrazin-3(4H)-one,
SCHEMBL336178,
VOAJCTMMHSBQGS-UHFFFAOYSA-N,
MFCD28991959,
AKOS027255832,
ZINC113608065,
CS-5920,
HY-19773,
4-[2-Hydroxy-1-(hydroxymethyl)ethyl]-6-(methyloxy)pyrido[2,3-b]pyrazin-3(4H)-one,
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| Complexity | 332 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.242g/mol |
| Monoisotopic Mass | 251.091g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 95.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.8 |
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Certificate of Analysis
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