General Information of the Compound
| Compound ID |
CP0094874
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| Compound Name |
1-Benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
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| Synonyms |
1-Benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
120642-81-1
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-1-(phenylmethyl)-
ACMC-20mp1i
CHEMBL63944
CTK0C3768
DTXSID50473801
SCHEMBL7453870
phenyltheophylline
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| Structure |
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| Formula |
C13H12N4O2
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| Molecular Weight |
256.265
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| Canonical SMILES |
Cn1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
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| InChI |
InChI=1S/C13H12N4O2/c1-16-11-10(14-8-15-11)12(18)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)
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| InChIKey |
YAYRUHPCXIPTID-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: PT01717, Adenosine receptor A1
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT02131, Adenosine receptor A2b
Clinical Information about the Compound