An official website of the United States government

CID 66646553

PubChem CID
66646553
Structure
CID 66646553_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
591.0 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 66646553.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

2.1.2 InChI

InChI=1S/C16H16ClN3O3S.C8H11N5O3/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21;9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3-8,10,19H,1-2H3,(H2,18,22,23);3,14H,1-2,4H2,(H3,9,11,12,15)

2.1.3 InChIKey

IUGXMQWUMVDVSJ-UHFFFAOYSA-N

2.1.4 SMILES

CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl.C1=NC2=C(N1COCCO)NC(=NC2=O)N

2.2 Molecular Formula

C24H27ClN8O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
591.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
590.1462795 g/mol
Property Name
Monoisotopic Mass
Property Value
590.1462795 g/mol
Property Name
Topological Polar Surface Area
Property Value
216 A^2
Property Name
Heavy Atom Count
Property Value
40
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
902
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS