1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(6R,7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C16H21N7O7S3.Na/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);/q;+1/p-1/t8?,14-,16+;/m1./s1

2.1.3 InChI Key

SBIDXLKJYJVQOE-ZMUPEPPLSA-M

2.1.4 Canonical SMILES

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Bcp12063

2. Akos015896120

3. Ac-15612

4. C-2475

5. A838434

6. Cefminox Sodium Salt, Antibiotic For Culture Media Use Only

7. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[2-[[(2s)-2-amino-2-carboxyethyl]thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1h-tetrazol-5-yl)t

8. Sodium(6r,7s)-7-[[2-(2-amino-3-hydroxy-3-oxopropyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀N₇NaO₇S₃
Molecular Weight	541.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Exact Mass	541.04840381 g/mol
Monoisotopic Mass	541.04840381 g/mol
Topological Polar Surface Area	282 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	869
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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A838434

A838434

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