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CID 9805625

PubChem CID
9805625
Structure
CID 9805625_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
491.4 g/mol
Dates
  • Create:
    2006-10-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9805625.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C20H21N5O6.2Na.H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;1H2/t13-;;;/m0.../s1

2.1.2 InChIKey

YLJATKSLGOGGLN-JEZXJMRTSA-N

2.1.3 SMILES

Isomeric SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.O.[Na].[Na]

2.2 Molecular Formula

C20H23N5Na2O7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
491.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
491.13928665 g/mol
Property Name
Monoisotopic Mass
Property Value
491.13928665 g/mol
Property Name
Topological Polar Surface Area
Property Value
188A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
748
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS