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S 9795

CAT: 0013-GTR19209267-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209267-03Size:100 mg
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Description
S 9795 is a methylxanthine-based compound recognized for its potent anti-bronchoconstrictive activity in vivo. It serves as a valuable research tool for investigating respiratory pharmacology, particularly in studies of airway hyperresponsiveness and asthma-related pathways.
CAS Number
112666-96-3
Smiles
C (C (C) C) N1C2=C (NC (CCN3CCN (C (C4=CC=CC=C4) C5=CC=CC=C5) CC3) =N2) C (=O) N (C) C1=O
Molecular Formula
C29H36N6O2
Molecular Weight
500.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Laprafylline

Laprafylline is a small molecule drug. The usage of the INN stem '-fylline' in the name indicates that Laprafylline is a N-methylated xanthine derivative. Laprafylline has a monoisotopic molecular weight of 500.29 Da.

CAS Number112666-96-3
PubChem CID65821
IUPAC Name8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Molecular FormulaC29H36N6O2
Molecular Weight500.6
XLogP4.3
Topological Polar Surface Area75.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity754
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H36N6O2/c1-21(2)20-35-27-25(28(36)32(3)29(35)37)30-24(31-27)14-15-33-16-18-34(19-17-33)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,26H,14-20H2,1-3H3,(H,30,31)
InChIKey
OEHQNUNEMMXGRU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Laprafylline
CAS: 112666-96-3
CID: 65821
Formula: C29H36N6O2
MW: 500.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.6
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass500.28997441
Monoisotopic Mass500.28997441
Topological Polar Surface Area75.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity754
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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