General Information of the Compound
| Compound ID |
CP0065233
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| Compound Name |
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid
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| Synonyms |
1-Propyl-8-(p-sulfophenyl)xanthine
1-propyl-8-p-sulfophenylxanthine
152529-79-8
4-(2,3,6,7-TETRAHYDRO-2,6-DIOXO-1-PROPYL-1H-PURIN-8-YL)-BENZENESULFONIC ACID
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid
4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid
AC1NSKPC
BDBM50042209
BN0664
CHEBI:92848
CHEMBL8565
DTXSID80415532
GTPL3286
MolPort-003-983-852
PSB 1115
PSB-1115
PSB1115
SCHEMBL1223271
Tocris-2009
ZINC3995486
compound 17 [PMID: 11906291]
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| Structure |
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| Formula |
C14H14N4O5S
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| Molecular Weight |
350.356
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O
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| InChI |
InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
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| InChIKey |
UYDRRQPGDSIMNU-UHFFFAOYSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT06256, Adenosine receptor A2a
Protein ID: PT01608, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT04823, Adenosine receptor A2b
Protein ID: PT02131, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3
Clinical Information about the Compound