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CID 46060641

PubChem CID
46060641
Structure
CID 46060641_small.png
Molecular Formula
Status
Non-live
Molecular Weight
346.77 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46060641.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-chlorophenyl)-1-(oxolan-2-ylmethyl)-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C16H15ClN4O3/c17-11-5-1-2-6-12(11)21-14-13(18-9-19-14)15(22)20(16(21)23)8-10-4-3-7-24-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19)

2.1.3 InChIKey

APGSKOOWVHRHEM-UHFFFAOYSA-N

2.1.4 SMILES

C1CC(OC1)CN2C(=O)C3=C(N=CN3)N(C2=O)C4=CC=CC=C4Cl

2.2 Molecular Formula

C16H15ClN4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
346.77 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
346.0832680 g/mol
Property Name
Monoisotopic Mass
Property Value
346.0832680 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
520
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
1
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