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958025-66-6,MFCD22056121
Catalog No.:AA01DPVZ

958025-66-6 | (S)-1-(4-(2-(6-Amino-8-((6-bromobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)ethyl)piperidin-1-yl)-2-hydroxypropan-1-one

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1mg
≥95%
in stock  
$116.00   $81.00
- +
5mg
≥95%
in stock  
$426.00   $298.00
- +
10mg
≥95%
in stock  
$622.00   $435.00
- +
25mg
≥95%
in stock  
$1,410.00   $987.00
- +
  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA01DPVZ
Chemical Name:
(S)-1-(4-(2-(6-Amino-8-((6-bromobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)ethyl)piperidin-1-yl)-2-hydroxypropan-1-one
CAS Number:
958025-66-6
Molecular Formula:
C22H25BrN6O4S
Molecular Weight:
549.4407
MDL Number:
MFCD22056121
SMILES:
O=C(N1CCC(CC1)CCn1c(Sc2cc3OCOc3cc2Br)nc2c1ncnc2N)[C@@H](O)C
Properties
Computed Properties
 
Complexity:
719  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0  
Rotatable Bond Count:
6  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
2.9  

Literature

Title: Discovery of (2S)-1-[4-(2-{6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}ethyl)piperidin-1-yl]-2-hydroxypropan-1-one (MPC-3100), a purine-based Hsp90 inhibitor.

Journal: Journal of medicinal chemistry 20120913

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Tags:958025-66-6 Molecular Formula|958025-66-6 MDL|958025-66-6 SMILES|958025-66-6 (S)-1-(4-(2-(6-Amino-8-((6-bromobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)ethyl)piperidin-1-yl)-2-hydroxypropan-1-one
Catalog No.: AA01DPVZ
958025-66-6,MFCD22056121
958025-66-6 | (S)-1-(4-(2-(6-Amino-8-((6-bromobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)ethyl)piperidin-1-yl)-2-hydroxypropan-1-one
Pack Size： 1mg
Purity： ≥95%
in stock
$116.00 $81.00
Pack Size： 5mg
Purity： ≥95%
in stock
$426.00 $298.00
Pack Size： 10mg
Purity： ≥95%
in stock
$622.00 $435.00
Pack Size： 25mg
Purity： ≥95%
in stock
$1,410.00 $987.00
Quantity
- +
Add to Card
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bulk Quotation Request
Technical Information
Catalog Number: AA01DPVZ
Chemical Name: (S)-1-(4-(2-(6-Amino-8-((6-bromobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)ethyl)piperidin-1-yl)-2-hydroxypropan-1-one
CAS Number: 958025-66-6
Molecular Formula: C22H25BrN6O4S
Molecular Weight: 549.4407
MDL Number: MFCD22056121
SMILES: O=C(N1CCC(CC1)CCn1c(Sc2cc3OCOc3cc2Br)nc2c1ncnc2N)[C@@H](O)C
Properties
Complexity: 719  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 1  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 34  
Hydrogen Bond Acceptor Count: 9  
Hydrogen Bond Donor Count: 2  
Isotope Atom Count: 0  
Rotatable Bond Count: 6  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 2.9  
Literature fold

Title: Discovery of (2S)-1-[4-(2-{6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}ethyl)piperidin-1-yl]-2-hydroxypropan-1-one (MPC-3100), a purine-based Hsp90 inhibitor.

Journal: Journal of medicinal chemistry20120913

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