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CID 52322797

PubChem CID
52322797
Structure
CID 52322797_small.png
Molecular Formula
Status
Non-live
Molecular Weight
415.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52322797.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H24N4O4S/c1-11(2)7-8-24-17-16(19(27)23-20(24)28)14(10-15(25)22-17)18(26)21-12-5-4-6-13(9-12)29-3/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,21,26)(H,22,25)(H,23,27,28)/p-1/t14-/m1/s1

2.1.3 InChIKey

ZUTOKBBCEPXYAW-CQSZACIVSA-M

2.1.4 SMILES

CC(C)CCN1C2=C([C@@H](CC(=O)N2)C(=O)NC3=CC(=CC=C3)SC)C(=O)N=C1[O-]

2.2 Molecular Formula

C20H23N4O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
415.5 g/mol
Property Name
XLogP3-AA
Property Value
2.3
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
415.14400140 g/mol
Property Name
Monoisotopic Mass
Property Value
415.14400140 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
749
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