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CID 52322943

PubChem CID
52322943
Structure
CID 52322943_small.png
Molecular Formula
Status
Non-live
Molecular Weight
449.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52322943.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R)-5-[(3-methylsulfanylphenyl)carbamoyl]-4,7-dioxo-1-(2-phenylethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-2-olate

2.1.2 InChI

InChI=1S/C23H22N4O4S/c1-32-16-9-5-8-15(12-16)24-21(29)17-13-18(28)25-20-19(17)22(30)26-23(31)27(20)11-10-14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,24,29)(H,25,28)(H,26,30,31)/p-1/t17-/m1/s1

2.1.3 InChIKey

GGERPLWUFJGNGY-QGZVFWFLSA-M

2.1.4 SMILES

CSC1=CC=CC(=C1)NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)N=C(N3CCC4=CC=CC=C4)[O-]

2.2 Molecular Formula

C23H21N4O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
449.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
449.12835134 g/mol
Property Name
Monoisotopic Mass
Property Value
449.12835134 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
821
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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