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Wy 49051 10mg

CAT: 0628-A20176-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A20176-10Size:10 mg
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CAS Number
113418-56-7

Chemical Information

7-[3-(4-Benzhydryloxypiperidin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
CAS Number113418-56-7
PubChem CID6918138
IUPAC Name7-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
Molecular FormulaC28H33N5O3
Molecular Weight487.6
XLogP3.5
Topological Polar Surface Area70.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity727
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCC(CC3)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H33N5O3/c1-30-26-24(27(34)31(2)28(30)35)33(20-29-26)17-9-16-32-18-14-23(15-19-32)36-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,20,23,25H,9,14-19H2,1-2H3
InChIKey
YNDYDETWRDHMLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-[3-(4-Benzhydryloxypiperidin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
CAS: 113418-56-7
CID: 6918138
Formula: C28H33N5O3
MW: 487.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.6
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass487.25833993
Monoisotopic Mass487.25833993
Topological Polar Surface Area70.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity727
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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