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CID 41518980

PubChem CID
41518980
Structure
CID 41518980_small.png
Molecular Formula
Status
Non-live
Molecular Weight
354.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41518980.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzyl-3,7-bis(2-methylpropyl)purine-2,6-dione

2.1.2 InChI

InChI=1S/C20H26N4O2/c1-14(2)10-22-13-21-18-17(22)19(25)24(12-16-8-6-5-7-9-16)20(26)23(18)11-15(3)4/h5-9,13-15H,10-12H2,1-4H3

2.1.3 InChIKey

NOZMKAFPKZDOSU-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC3=CC=CC=C3

2.2 Molecular Formula

C20H26N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
354.4 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
6
Property Name
Exact Mass
Property Value
354.20557608 g/mol
Property Name
Monoisotopic Mass
Property Value
354.20557608 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
516
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