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85118-43-0 | Theophylline, 7-(3-(4-(p-fluorobenzoyl)piperidino)propyl)-
CAS No: 85118-43-0 Catalog No: AG004O4D MDL No:
Product Description
Catalog Number:
AG004O4D
Chemical Name:
Theophylline, 7-(3-(4-(p-fluorobenzoyl)piperidino)propyl)-
CAS Number:
85118-43-0
Molecular Formula:
C22H26FN5O3
Molecular Weight:
427.4719
IUPAC Name:
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C22H26FN5O3/c1-25-20-18(21(30)26(2)22(25)31)28(14-24-20)11-3-10-27-12-8-16(9-13-27)19(29)15-4-6-17(23)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3
InChI Key:
IPSYNNODBHPDFB-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)C(=O)C1CCN(CC1)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
UNII:
6Y42K4JRBJ
Properties
Complexity:
691
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.202g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
427.48g/mol
Monoisotopic Mass:
427.202g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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