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8- (p-​Sulfophenyl) ​theophylline

CAT: 0013-GTR19274719-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274719-01Size:10 mg
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Description
8- (p-Sulfophenyl) theophylline (8-SPT) (compound 2) is an adenosine A2B receptor antagonist, exhibiting a Ki value of 1330 nM for human recombinant A2B receptors.
CAS Number
80206-91-3
Smiles
O=C1C=2NC (=NC2N (C (=O) N1C) C) C=3C=CC (=CC3) S (=O) (=O) O
Molecular Formula
C13H12N4O5S
Molecular Weight
336.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

8-(p-Sulfophenyl)theophylline

adenosine antagonist

CAS Number80206-91-3
PubChem CID1908
IUPAC Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
Molecular FormulaC13H12N4O5S
Molecular Weight336.33
XLogP1.6
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity610
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-(p-Sulfophenyl)theophylline
CAS: 80206-91-3
CID: 1908
Formula: C13H12N4O5S
MW: 336.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.33
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass336.05284067
Monoisotopic Mass336.05284067
Topological Polar Surface Area132 Ų
Heavy Atom Count23
Formal Charge0
Complexity610
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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