General Information of the Compound
| Compound ID |
CP0057629
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| Compound Name |
2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetic acid
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| Synonyms |
1,3-dipropyl-8-(4-carboxymethyloxy)phenylxanthine
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
AC1L2PQ2
AC1Q5WRT
AKOS024458041
BDBM50008405
CHEMBL27041
CTK8E0623
GTPL451
L000656
MolPort-023-277-106
NCGC00370927-01
PDSP1_000315
PDSP1_001254
PDSP2_000313
PDSP2_001238
QTMMGCYGCFXBFI-UHFFFAOYSA-N
SCHEMBL7235224
XCC
ZINC5114736
[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy]acetic acid
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| Structure |
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| Formula |
C19H22N4O5
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| Molecular Weight |
386.408
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1
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| InChI |
InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)
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| InChIKey |
QTMMGCYGCFXBFI-UHFFFAOYSA-N
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| CAS |
96865-83-7
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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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3
Clinical Information about the Compound