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Acefylline piperazine

CAT: 0013-GTR19209898-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209898-01Size:25 mg
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Description
Acephylline piperazine, a derivative of theophylline, exerts direct bronchodilatory effects. Compared to theophylline, it offers significantly lower toxicity and causes much less gastric irritation. It is used to treat asthma, emphysema, and both acute and chronic bronchitis when accompanied by bronchospasm.
CAS Number
18833-13-1
Field of Research
Epigenetics & Chromatin, Metabolism Research, Molecular Biology, Neuroscience, Pharmacology & Drug Discovery
Smiles
C1CNCCN1.C (C (O) =O) N1C2=C (N (C) C (=O) N (C) C2=O) N=C1
Molecular Formula
C9H10N4O4.xC4H10N2
Molecular Weight
562.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Acepifylline
CAS Number18833-13-1
PubChem CID6453414
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine
Molecular FormulaC13H20N6O4
Molecular Weight324.34
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity412
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CNCCN1
InChI
InChI=1S/C9H10N4O4.C4H10N2/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
InChIKey
SKKLFJHESZIVKT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acepifylline
CAS: 18833-13-1
CID: 6453414
Formula: C13H20N6O4
MW: 324.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass324.15460314
Monoisotopic Mass324.15460314
Topological Polar Surface Area120 Ų
Heavy Atom Count23
Formal Charge0
Complexity412
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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