| CAS Number | 663598-98-9 |
| Catalog Number | AG003G0Q(AGN-PC-03OK0K) |
| Chemical Name | 2,5-Dioxopyrrolidin-1-yl 4-methyl-4-((5-nitropyridin-2-yl)disulfanyl)pentanoate |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 4-methyl-4-[(5-nitropyridin-2-yl)disulfanyl]pentanoate |
| InChI | InChI=1S/C15H17N3O6S2/c1-15(2,26-25-11-4-3-10(9-16-11)18(22)23)8-7-14(21)24-17-12(19)5-6-13(17)20/h3-4,9H,5-8H2,1-2H3 |
| InChI Key | AQKHEWNNTCBJPY-UHFFFAOYSA-N |
| MDL Number | MFCD20228009 |
| Molecular Formula | C15H17N3O6S2 |
| Molecular Weight | 399.4420 |
| SMILES | CC(SSC1=NC=C([N+]([O-])=O)C=C1)(C)CCC(ON2C(CCC2=O)=O)=O |
| Synonyms | 2,5-Dioxopyrrolidin-1-yl 4-methyl-4-((5-nitropyridin-2-yl)disulfanyl)pentanoate,
663598-98-9,
SCHEMBL1137253,
AQKHEWNNTCBJPY-UHFFFAOYSA-N,
5351AJ,
AKOS027257167,
ZINC101782268,
CS-0088937,
C15H17N3O6S2,
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| Complexity | 564 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 399.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 399.436g/mol |
| Monoisotopic Mass | 399.056g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 173A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number