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Home > Fluorides > 125363-87-3
125363-87-3 | 1-Piperazineethanol, 4-[bis(4-fluorophenyl)methyl]-α-[(9H-purin-6-ylthio)methyl]-
CAS No: 125363-87-3 Catalog No: AG000NJN MDL No:
Product Description
Catalog Number:
AG000NJN
Chemical Name:
1-Piperazineethanol, 4-[bis(4-fluorophenyl)methyl]-α-[(9H-purin-6-ylthio)methyl]-
CAS Number:
125363-87-3
Molecular Formula:
C25H26F2N6OS
Molecular Weight:
496.5753
IUPAC Name:
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
InChI:
InChI=1S/C25H26F2N6OS/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-11-9-32(10-12-33)13-21(34)14-35-25-22-24(29-15-28-22)30-16-31-25/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31)
InChI Key:
JOMBZLFCXNSKEQ-UHFFFAOYSA-N
SMILES:
OC(CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)CSc1ncnc2c1nc[nH]2
Properties
Complexity:
621
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.186g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
496.581g/mol
Monoisotopic Mass:
496.186g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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