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CID 9870552

PubChem CID
9870552
Structure
CID 9870552_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
499.5 g/mol
Dates
  • Create:
    2006-10-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9870552.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/t12-,13-;/m0./s1

2.1.2 InChIKey

BGJXXVMOQCHQBO-QNTKWALQSA-N

2.1.3 SMILES

CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Ca]

2.2 Molecular Formula

C20H25CaN7O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
499.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
499.1492224 g/mol
Property Name
Monoisotopic Mass
Property Value
499.1492224 g/mol
Property Name
Topological Polar Surface Area
Property Value
198 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
865
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
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