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CID 46062272

PubChem CID
46062272
Structure
CID 46062272_small.png
Molecular Formula
Status
Non-live
Molecular Weight
348.4 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46062272.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-ethyl-3-naphthalen-1-yl-7-propan-2-ylpurine-2,6-dione

2.1.2 InChI

InChI=1S/C20H20N4O2/c1-4-22-19(25)17-18(21-12-23(17)13(2)3)24(20(22)26)16-11-7-9-14-8-5-6-10-15(14)16/h5-13H,4H2,1-3H3

2.1.3 InChIKey

IQGBLUQOYIPACT-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=O)C2=C(N=CN2C(C)C)N(C1=O)C3=CC=CC4=CC=CC=C43

2.2 Molecular Formula

C20H20N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
348.15862589 g/mol
Property Name
Monoisotopic Mass
Property Value
348.15862589 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.4 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
566
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
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS