Cas no 21593-22-6 ( )
structure
Product Name:
CAS No:21593-22-6
MF:C17H17N3O6S2
MW:423.463381528854
CID:911913
PubChem ID:320998
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- NSC270289
- DTXSID80313443
- 21593-22-6
- 3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- NSC-270289
-
-
- Inchi： 1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-11(22)8-27-12-4-2-3-5-18-12/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)
- InChI Key： HTQGXEDPVLPVPW-UHFFFAOYSA-N
- SMILES： S1CC(COC(C)=O)=C(C(=O)O)N2C(C(C12)NC(CSC1C=CC=CN=1)=O)=O
Computed Properties
- Exact Mass: 423.05601
- Monoisotopic Mass: 423.05587762g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 28
- Rotatable Bond Count: 8
- Complexity: 713
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0
- Topological Polar Surface Area: 177?2
Experimental Properties
- PSA: 125.9
Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
-
Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
5. Fe3O4/Au/Fe3O4 nanoflowers exhibiting tunable saturation magnetization and enhanced bioconjugationFeng Shi,Kunping Yan,Mingli Peng,Xiao Cheng,Yanling Luo,Xuemei Chen,V. A. L. Roy,Zuankai Wang Nanoscale, 2012,4, 747-751
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