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Albifylline

CAT: 0931-T26589-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T26589-02Size:50 mg
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CAS Number
107767-55-5
Target
Others, PDE
Related Pathways
Others, Metabolism
Bioactivity
Albifylline is a xanthine derivates with anti-asthmatic activity. Albifylline may cause a significant reduction of shock-induced leukocyte adhesions to the sinusoidal endothelium in the liver after hemorrhagic shock. Albifylline also improves microvascular blood flow in the liver.
Smiles
O=C1C2=C(N(C)C(=O)N1CCCCC(C)(C)O)N=CN2
Molecular Formula
C13H20N4O3
Molecular Weight
280.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(5-Hydroxy-5-methylhexyl)-3-methylxanthine

structure given in first source

CAS Number107767-55-5
PubChem CID115359
IUPAC Name1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
Molecular FormulaC13H20N4O3
Molecular Weight280.32
XLogP1
Topological Polar Surface Area89.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity399
SMILES
CC(C)(CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C)O
InChI
InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)
InChIKey
NWXULHNEYYFVMF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(5-Hydroxy-5-methylhexyl)-3-methylxanthine
CAS: 107767-55-5
CID: 115359
Formula: C13H20N4O3
MW: 280.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight280.32
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass280.15354051
Monoisotopic Mass280.15354051
Topological Polar Surface Area89.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity399
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
MBS5776317Albifylline

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