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CID 4133075

PubChem CID
4133075
Structure
CID 4133075_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
407.5 g/mol
Dates
  • Create:
    2005-09-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4133075.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-(4-ethylphenyl)-2-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2.1.2 InChI

InChI=1S/C17H17N3O3S3/c1-2-10-3-5-11(6-4-10)20-14-13(26-17(20)24)15(21)19-16(18-14)25-9-12-22-7-8-23-12/h3-6,12H,2,7-9H2,1H3,(H,18,19,21)

2.1.3 InChIKey

OTCUSWVYWIFVPN-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC=C(C=C1)N2C3=C(C(=O)N=C(N3)SCC4OCCO4)SC2=S

2.2 Molecular Formula

C17H17N3O3S3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
407.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
407.04320493 g/mol
Property Name
Monoisotopic Mass
Property Value
407.04320493 g/mol
Property Name
Topological Polar Surface Area
Property Value
146 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
653
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