General Information of the Compound
| Compound ID |
CP0042654
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| Compound Name |
1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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| Synonyms |
1,3 Dimethylxanthine
1,3-Dimethylxanthine
1H-purine-2,6-dione
Afonilum Retard
Bronchodid Duracap
Bronchoretard
Cetraphylline
Chronophyllin
Dimethylxanthine
Elixophyllin (TN)
Elixophyllin SR
Elixophyllin(e)
Elixophylline
Liquophylline
PMID28870136-Compound-48
Pseudotheophylline
Pulmo-Timelets
Quibron-t (TN)
Somophyllin CRT
Somophyllin-CRT
Somophyllin-DF
Spophyllin retard
Telbans DrySyrup
Teofilina [Polish]
Theal tablets
Theo-Dur-Sprinkle
Theo-Organidin
Theobid Duracap
Theoclear L.A.-130
Theoclear-200
Theodur Dry Syrup
Theodur G (TN)
Theolair (TN)
Theophylline
Theophylline (JP15)
Theophylline-SR
Theophylline-[8-3H
Uniphyllin continus
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| Structure |
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| Formula |
C7H8N4O2
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| Molecular Weight |
180.167
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| Canonical SMILES |
Cn1c2nc[nH]c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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| InChIKey |
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
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| CAS |
58-55-9
56645-32-0
75448-53-2
46157-00-0
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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: PT01717, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT02131, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Protein ID: PT01329, Alkaline phosphatase, tissue-nonspecific isozyme
Protein ID: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3
Clinical Information about the Compound
Drug 1 ( PMID28870136-Compound-48 )
| Drug Name | PMID28870136-Compound-48 | ||
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| Company | ST. JUDE CHILDREN'S RESEARCH HOSPITAL, INC | ||
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