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CID 46163765

PubChem CID
46163765
Structure
CID 46163765_small.png
Molecular Formula
Status
Non-live
Molecular Weight
413.4 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46163765.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[1-cyclopropyl-3-(2-methoxyphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile

2.1.2 InChI

InChI=1S/C23H19N5O3/c1-31-19-8-3-2-7-18(19)28-21-20(22(29)27(23(28)30)17-9-10-17)26(14-25-21)13-16-6-4-5-15(11-16)12-24/h2-8,11,14,17H,9-10,13H2,1H3

2.1.3 InChIKey

TVIFEYQYWUVRLL-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC=C1N2C3=C(C(=O)N(C2=O)C4CC4)N(C=N3)CC5=CC(=CC=C5)C#N

2.2 Molecular Formula

C23H19N5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.4 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
413.14878949 g/mol
Property Name
Monoisotopic Mass
Property Value
413.14878949 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.5 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
762
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