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CAT: 0607-B5687-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-B5687-50Size:50 mg

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Description

negative allosteric modulator of 5-HT3 receptors

CAS Number

313984-77-9

Product Name Alternative

6-((naphthalen-1-ylmethyl)thio)-7H-purine

Field of Research

GPCR G protein 5-HT Receptor

Purity

0.98

Form

White solid

Solubility

Soluble in DMSO

Smiles

C1(CSC2=NC=NC3=C2NC=N3)=CC=CC4=CC=CC=C14

Molecular Formula

C16H12N4S

Molecular Weight

292.36

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

6-((1-naphthylmethyl)sulfanyl)-9H-purine

structure in first source

CAS Number	313984-77-9
PubChem CID	720937
IUPAC Name	6-(naphthalen-1-ylmethylsulfanyl)-7H-purine
Molecular Formula	C16H12N4S
Molecular Weight	292.4
XLogP	3.7
Topological Polar Surface Area	79.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	353

SMILES

C1=CC=C2C(=C1)C=CC=C2CSC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20)

InChIKey

BGMSTNYJYPSLHN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 313984-77-9

CID: 720937

Formula: C16H12N4S

MW: 292.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	292.4
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	292.07826757
Monoisotopic Mass	292.07826757
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	353
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

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