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PU-WS13

CAS No.:
1454619-14-7
Catalog Number:
AG00AQBX
Molecular Formula:
C17H20Cl2N6S
Molecular Weight:
411.3519
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$105
- +
5mg
≥98%
1 week
United States
$179
- +
10mg
≥98%
1 week
United States
$251
- +
25mg
≥98%
1 week
United States
$422
- +
Product Description
Catalog Number:
AG00AQBX
Chemical Name:
PU-WS13
CAS Number:
1454619-14-7
Molecular Formula:
C17H20Cl2N6S
Molecular Weight:
411.3519
MDL Number:
MFCD28156414
IUPAC Name:
8-(3,5-dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
InChI:
InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)
InChI Key:
JYSLFQTWNRYWJT-UHFFFAOYSA-N
SMILES:
CC(NCCCn1c(Sc2cc(Cl)cc(c2)Cl)nc2c1ncnc2N)C
Properties
Complexity:
436  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.085g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
411.349g/mol
Monoisotopic Mass:
410.085g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4  
Literature
Title Journal
Structure-activity relationship in a purine-scaffold compound series with selectivity for the endoplasmic reticulum Hsp90 paralog Grp94. Journal of medicinal chemistry 20150514
Properties