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197897-11-3 | Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, iodide (1:1)
CAS No: 197897-11-3 Catalog No: AG002B58 MDL No:MFCD19440830
Product Description
Catalog Number:
AG002B58
Chemical Name:
Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, iodide (1:1)
CAS Number:
197897-11-3
Molecular Formula:
C14H14IN5O3S
Molecular Weight:
459.2621
MDL Number:
MFCD19440830
IUPAC Name:
(6R,7R)-7-amino-3-(5H-imidazo[1,2-b]pyridazin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
InChI:
InChI=1S/C14H15N5O3S.HI/c15-10-12(20)19-11(14(21)22)8(7-23-13(10)19)6-17-4-5-18-9(17)2-1-3-16-18;/h1-5,10,13,16H,6-7,15H2,(H,21,22);1H/t10-,13-;/m1./s1
InChI Key:
ZBMFCMUVBROXGX-HTMVYDOJSA-N
SMILES:
O=C1[C@@H](N)[C@@H]2N1C(=C(CS2)C[n+]1ccn2c1cccn2)C(=O)O.[I-]
EC Number:
606-382-0
Properties
Complexity:
713
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
461.002g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
461.278g/mol
Monoisotopic Mass:
461.002g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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