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CID 18469529

PubChem CID
18469529
Structure
CID 18469529_small.png
Molecular Formula
Status
Non-live
Molecular Weight
542.6 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18469529.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;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-carboxylic acid

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

2.1.3 InChIKey

SBIDXLKJYJVQOE-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C16H21N7NaO7S3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
542.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
542.05622884 g/mol
Property Name
Monoisotopic Mass
Property Value
542.05622884 g/mol
Property Name
Topological Polar Surface Area
Property Value
279 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
862
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Property Name
Defined Bond Stereocenter Count
Property Value
0
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

5 Information Sources

CONTENTS