General Information of the Compound
Compound ID
CP0171808
Compound Name
4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid
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Synonyms
4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid
8-(4-Sulfophenyl)theophylline
8-(P-Sulfophenyl)Thiophylline
8-(p-Sulfophenyl)-theophylline
8-(p-Sulfophenyl)theophylline
8-SPT
8-Sulphophenyltheophylline
8-sulfophenyl theophylline
80206-91-3
AC1L1CI3
AC1Q6X0T
ALBB-009371
BDBM82023
CHEMBL8488
CTK3E8290
CTK6I1750
DTXSID90230152
HMS3260K12
LXJSJIXZOAMHTG-UHFFFAOYSA-N
Lopac-A-013
Lopac0_000135
MolPort-006-068-692
NSC_1908
PDSP1_000449
Psp-theophylline
SCHEMBL1320226
Tox21_500135
ZINC5322904
ZX-AN008233
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Structure
Formula
C13H12N4O5S
Molecular Weight
336.329
Canonical SMILES
Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(cc1)S(O)(=O)=O
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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)
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InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
CAS
80206-91-3
Physicochemical Property
logP
-0.126
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
127.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 1908
SID: 14851266
ChEMBL ID
CHEMBL8488
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01278, Adenosine receptor A2b
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 1330 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 1330 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
Ki = 5890 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 11000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 8-sulfophenyl theophylline )
Drug Name 8-sulfophenyl theophylline