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CID 9570740

PubChem CID
9570740
Structure
CID 9570740_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
477.5 g/mol
Dates
  • Create:
    2006-10-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9570740.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1

2.1.3 InChIKey

AZZMGZXNTDTSME-XJTDMATHSA-M

2.1.4 SMILES

CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]

2.2 Molecular Formula

C16H16N5NaO7S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
477.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
477.03888450 g/mol
Property Name
Monoisotopic Mass
Property Value
477.03888450 g/mol
Property Name
Topological Polar Surface Area
Property Value
230 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
827
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS