LUF 5834

CAT: 0926-INA96291-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-INA96291-03Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

333962-91-7

Smiles

C1=CC (=CC=C1C2=C (C (=NC (=C2C#N) SCC3=NC=CN3) N) C#N) O

Molecular Formula

C17H12N6OS

Molecular Weight

348.38 g/mol

Controlled

Chemical Information

2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

structure in first source

CAS Number	333962-91-7
PubChem CID	135543624
IUPAC Name	2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
Molecular Formula	C17H12N6OS
Molecular Weight	348.4
XLogP	2.3
Topological Polar Surface Area	161
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	548

SMILES

C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=NC=CN3)N)C#N)O

InChI

InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)

InChIKey

OFHKDLYFKPBXER-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 333962-91-7

CID: 135543624

Formula: C17H12N6OS

MW: 348.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	348.4
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	348.07933020
Monoisotopic Mass	348.07933020
Topological Polar Surface Area	161 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BG163813-01	GSK 583

Catalog	Name
B5653-10	LUF 5834
255711-01	LUF 5834 discontinued. See 453955
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