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Nestifylline

CAT: 0013-GTR19193361-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193361-01Size:25 mg
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Description
Nestifylline is a small molecule biochemical compound utilized in research. It functions as a phosphodiesterase inhibitor and is applied in both in vitro cell-based assays and in vivo animal studies to investigate inflammatory pathways and cellular signaling mechanisms.
CAS Number
116763-36-1
Smiles
O=C1C2=C (N=CN2CC3SCCS3) N (C (=O) N1C) C
Molecular Formula
C11H14N4O2S2
Molecular Weight
298.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Abc 99

Nestifylline is a small molecule drug. The usage of the INN stem '-fylline' in the name indicates that Nestifylline is a N-methylated xanthine derivative. Nestifylline has a monoisotopic molecular weight of 298.06 Da.

CAS Number116763-36-1
PubChem CID65931
IUPAC Name7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Molecular FormulaC11H14N4O2S2
Molecular Weight298.4
XLogP0.7
Topological Polar Surface Area109
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity402
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3SCCS3
InChI
InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey
HIQUBRAKVZRBRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Abc 99
CAS: 116763-36-1
CID: 65931
Formula: C11H14N4O2S2
MW: 298.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.4
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass298.05581805
Monoisotopic Mass298.05581805
Topological Polar Surface Area109 Ų
Heavy Atom Count19
Formal Charge0
Complexity402
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

Alternative Products

CatalogName
MBS5783191Nestifylline

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