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Naxifylline

CAT: 0013-GTR19193396-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193396-02Size:50 mg
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Description
Naxifylline is a selective A1 adenosine receptor antagonist used in research to investigate renal protection during diuretic therapy for congestive heart failure. It promotes diuresis and is applied in both in vitro binding assays and in vivo models of cardiorenal syndrome to study its mechanisms.
CAS Number
166374-49-8
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (CC) N1C=2N=C ([C@@H]3[C@]4 ([C@]5 ([C@] (O5) ([C@] (C4) (C3) [H]) [H]) [H]) [H]) NC2C (=O) N (CCC) C1=O
Molecular Formula
C18H24N4O3
Molecular Weight
344.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Naxifylline
CAS Number166374-49-8
PubChem CID9841075
IUPAC Name8-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
Molecular FormulaC18H24N4O3
Molecular Weight344.4
XLogP2
Topological Polar Surface Area81.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity599
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)[C@H]3C[C@H]4C[C@@H]3[C@H]5[C@@H]4O5
InChI
InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13-,14+/m1/s1
InChIKey
OQCJPFYWFGUHIN-GJKBLCTNSA-N
Chemical Structure
2D Structure
2D structure of Naxifylline
CAS: 166374-49-8
CID: 9841075
Formula: C18H24N4O3
MW: 344.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass344.18484064
Monoisotopic Mass344.18484064
Topological Polar Surface Area81.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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