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Benin

CAT: 0804-HY-U00073-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-U00073-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Benin is a potent cytostatic agent that can be used for the treatment of generalized carcinoma of the breast.
CAS Number
22181-94-8
Product Name Alternative
Butocin; Butocine
UNSPSC
12352005
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Benin.html
Purity
99.15
Solubility
10 mM in DMSO
Smiles
O=C(OCC)CNC(CCCCSC1=C2N=CNC2=NC=N1)=O
Molecular Formula
C14H19N5O3S
Molecular Weight
337.40
References & Citations
[1]J. Marhan. Mutagenicity of cytostatic drugs in a bacterial system. Folia Microbiologica October 1995, Volume 40, Issue 5, pp 462-466.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 4

Chemical Information

N-(1-Oxo-5-(9H-purin-6-ylthio)pentyl)glycine ethyl ester

Butocin is a S-substituted analog of mercaptopurine and purine antagonist with cytostatic activity. Butocin inhibits purine nucleotide synthesis and DNA replication.

CAS Number22181-94-8
PubChem CID89617
IUPAC Nameethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetate
Molecular FormulaC14H19N5O3S
Molecular Weight337.40
XLogP0.9
Topological Polar Surface Area135
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count23
Formal Charge0
Complexity399
SMILES
CCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
InChIKey
GOZRRIWDZQPGMN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(1-Oxo-5-(9H-purin-6-ylthio)pentyl)glycine ethyl ester
CAS: 22181-94-8
CID: 89617
Formula: C14H19N5O3S
MW: 337.40
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.40
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass337.12086066
Monoisotopic Mass337.12086066
Topological Polar Surface Area135 Ų
Heavy Atom Count23
Formal Charge0
Complexity399
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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