General Information of the Compound
| Compound ID |
CP0043620
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| Compound Name |
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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| Synonyms |
1,3,7-Trimethyl-2,6-dioxopurine
1,3,7-Trimethylpurine-2,6-dione
1,3,7-Trimethylxanthine
1-3-7-TRIMETHYLXANTHINE
1-methyltheobromine
3,7-dihydro-1,3,7-trimethyl-1H-purine
7-Methyltheophylline
Alert-pep
Anacin Maximum Strength
Anhydrous caffeine
Anhydrous caffeine (JP15)
Anhydrous caffeine (TN)
Berlin-Chemie Brand of Caffeine
Bristol-Myers Squibb Brand of Caffeine
C 0750
CFF
CU-01000012617-3
Cafamil
Cafcit (TN)
Cafecon
Cafeina
Cafeine
Caffedrine
Caffedrine Caplets
Caffein
Caffeina
Caffeina [Italian]
Caffeine
Caffeine (USP)
Caffeine (natural)
Caffeine Pure
Caffeine [BAN:JAN]
Caffeine solution
Caffeine, Monohydrate
Caffeine, anhydrous
Caffeine, synthetic
Caffenium
Caffine
Cafipel
Coffein
Coffein [German]
Coffeine
Coffeinum
Coffeinum N
Coffeinum Purrum
Component of Cafergot
DHC Plus
DHCplus
Dasin
Dexitac
Dexitac Stay Alert Stimulant
Diurex
Durvitan
Eldiatric C
Enerjets
Ercatab
GlaxoSmithKline Brand of Caffeine
Guaranine
Hycomine
Hycomine Compound
Keep Alert
Kofein
Kofein [Czech]
Koffein
Koffein [German]
Mateina
Merck dura Brand of Caffeine
Methyltheobromide
Methyltheobromine
Methylxanthine theophylline
Midol Maximum Strength
Miudol
Monomethyl derivative of Theophylline
Natural Caffeinum
Nix Nap
No Doz
No-Doz
Nodaca
Nodoz Maximum Strength Caplets
Organex
P-A-C Analgesic Tablets
PMID28870136-Compound-52
Passauer Brand of Caffeine
Pep-Back
Percoffedrinol N
Percutafeine
Phensal
Pierre Fabre Brand of Caffeine
Propoxyphene Compound 65
Propoxyphene Compound-65
Quick Pep
Quick-Pep
Refresh'n
Republic Drug Brand of Caffeine
SK 65 Compound
SK-65 Compound
Seid Brand of Caffeine
Stim
TNP00310
Teina
Thein
Theine
Theobromine Me
Theophylline Me
Theophylline, 7-methyl
Thompson Brand 1 of Caffeine
Thompson Brand 2 of Caffeine
Tirend
Tri-Aqua
Ultra Pep-Back
Vivarin
Wake-Up
Xanthine, 1,3,7-trimethyl
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| Structure |
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| Formula |
C8H10N4O2
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| Molecular Weight |
194.194
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| Canonical SMILES |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12
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| InChI |
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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| InChIKey |
RYYVLZVUVIJVGH-UHFFFAOYSA-N
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| CAS |
71701-02-5
95789-13-2
58-08-2
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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
Cell-based Assay
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT04823, Adenosine receptor A2b
Protein ID: PT02131, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Protein ID: PT06109, Geminin
Protein ID: PT05574, Palmitoleoyl-protein carboxylesterase NOTUM
Clinical Information about the Compound
Drug 1 ( Caffeine )
| Drug Name | Caffeine | ||
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| Company | Ben Venue Laboratories | ||
| Indication | |||
| Target(s) |
Adenosine A1 receptor (ADORA1)
Antagonist
Adenosine A2a receptor (ADORA2A)
Antagonist
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