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75738-58-8 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,hydrochloride(2:1),(6R,7R)-
CAS No: 75738-58-8 Catalog No: AG0039LQ MDL No:MFCD01750403
Product Description
Catalog Number:
AG0039LQ
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,hydrochloride(2:1),(6R,7R)-
CAS Number:
75738-58-8
Molecular Formula:
C16H18ClN9O5S3
Molecular Weight:
548.0194
MDL Number:
MFCD01750403
IUPAC Name:
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
InChI:
InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1
InChI Key:
MPTNDTIREFCQLK-UNVJPQNDSA-N
SMILES:
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)/c1csc(n1)N.Cl
EC Number:
278-299-4
UNII:
NON736D32W
Properties
Complexity:
890
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
2
Exact Mass:
1058.08g/mol
Formal Charge:
0
Heavy Atom Count:
67
Hydrogen Bond Acceptor Count:
28
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
1059.558g/mol
Monoisotopic Mass:
1058.08g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
539A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
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