| 2D Structure | |
| CID | 2519 |
| Target | ACHE , ADORA1 , ADORA2A , ADORA2B , Adora3 , AR , CYP1A2 , CYP2C19 , CYP2C9 , CYP2D6 , CYP3A4 , ESR1 , ESRRA , GLI3 , NFE2L2 , NR1I2 , Rorc , RYR1 , RYR2 , RYR3 , TMIGD3 , TSHR |
| IUPAC Name | 1,3,7-trimethylpurine-2,6-dione |
| InChI | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| InChI Key | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| Canonical SMILES | None |
| Isomeric SMILES | None |
| Molecular Formula | C8H10N4O2 |
| Molecular Weight | 194.19 |
| synonyms | ['caffeine', '58-08-2', 'Guaranine', '1,3,7-Trimethylxanthine', 'Methyltheobromine', 'Theine', 'Thein', 'Cafeina', 'Koffein', 'Mateina', 'Alert-pep', 'Caffein', 'Cafipel', 'Coffeine', "Refresh'n", 'Caffedrine', 'Vivarin', 'Stim', 'Anhydrous caffeine', 'Cafamil', 'Cafecon', 'Caffine', 'Dexitac', 'Nodaca', 'No-Doz', 'Eldiatric C', 'Durvitan', 'Hycomine', 'Organex', '7-Methyltheophylline', 'Nix Nap', 'Methyltheobromide', 'Coffeinum', 'Coffein', '3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione', 'Tirend', '1,3,7-Trimethylpurine-2,6-dione', '1,3,7-Trimethyl-2,6-dioxopurine', 'Tri-Aqua', 'Kofein', 'Caffeine, anhydrous', '1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-', '1-methyltheobromine', 'Methylxanthine theophylline', 'teina', 'Caffeina', 'NCI-C02733', '1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione', '1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'CAFFEINE ANHYDROUS', 'FEMA No. 2224', 'cafeine', 'Caffeinum', '1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione', 'NSC-5036', 'Caffeine melting point standard', 'DTXSID0020232', 'CHEBI:27732', '3G6A5W338E', 'DTXCID40232', 'TREZIX COMPONENT CAFFEINE', 'NSC5036', 'NoDoz Caplets and Chewable Tablets', '5-26-13-00558 (Beilstein Handbook Reference)', 'Quick Pep', '3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion', 'QuickPep', 'NODOZ', 'Zanthine', 'Awake', 'NoSnooze', 'Allertness Aid', 'Diurex Ultimate', 'trimethylxanthine', 'Uplift Chewable', 'Alertness Aid', 'Diurex Ultra', 'Yeast-vite', 'Caffeine,', 'Conrx Alert', 'Pro-plus', 'Sprayable Energy', 'Stay Awake', 'Alert Aid', 'Hair Care', 'Nano Ppc', 'Caffeine 200mg', 'Diurex Water Pills', 'Topcare Stay Awake', 'Alert Alertness Aid', 'NoDoz Alertness Aid', 'Sohmed Alertness Aid', '357 Super Magnum', 'Caffeine 1508', 'Awake Maximum Strength', 'Diurex Water Pills XPL', 'Caffeine 200 mg Tablets', 'Jet Alert Double Strength', 'Jet Alert Regular Strength', 'Caffeine Tablets, 200 mg', 'Stay Awake Maximum Strength', 'Caffeine tablet, film-coated', 'CHEBI:27134', 'Topcare Stay Awake Maximum Strength', 'GROWTH Hair Serum Serum Capillaire', 'NoDoz Alertness Aid Maximum Strength', 'Valumeds Maximum Strength Stay Awake', 'FEELSHION 6% Caffeine 1% Retinol Eye Cream', '200-362-1', '619-173-4', 'BIOTIN; CITRUS AURANTIUM BERGAMIA (BERGAMOT) FRUIT OIL; CITRUS TANGERINA (TANGERINE) FRUIT; CURCUMA LONGA (TURMERIC) ROOT; LEMON; LYSYLTHREONYLTHREONYLLYSYLSERINE; NICOTIANA BENTHAMIANA WHOLE; TOBACCO LEAF; TRIFOLIUM PRATENSE LEAF', 'Phensal', 'Caffeine, synthetic', 'Quick-Pep', 'Synalgos', 'Theophylline, 7-methyl', 'DHCplus', 'Miudol', 'Theobromine, 1-methyl-', 'Propoxyphene Compound 65', 'Kofein [Czech]', 'Coffein [German]', 'Koffein [German]', 'Caffeine (natural)', 'Xanthine, 1,3,7-trimethyl', 'Caffeina [Italian]', 'Theophylline Me', 'Theobromine Me', 'SK-65 Compound', 'Anacin', 'Anacin Maximum Strength', 'P-A-C Analgesic Tablets', 'HSDB 36', 'BRN 0017705', 'NSC 5036', 'MFCD00005758', 'A.S.A. and Codeine Compound', 'AI3-20154', 'CHEMBL113', 'CFF', 'Caffeine-13C', 'Caffeine-13C3', 'caffenium', 'SK 65 Compound', 'Caffeine [BAN:JAN]', '1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione', 'CAS-58-08-2', 'Caffeine (USP)', 'SMR000326667', 'CCRIS 1314', 'SR-01000075187', 'Anhydrous caffeine (TN)', 'EINECS 200-362-1', 'Monomethyl derivative of Theophylline', 'Caffeine [USP:BAN:JAN]', 'Anhydrous caffeine (JP15)', 'metilteobromina', 'Kafeina', 'trimetilksantina', 'UNII-3G6A5W338E', '1gfz', 'Caffeine, BioXtra', 'TNP00310', 'Monohydrate Caffeine', 'Respia (TN)', '1-methyl-Theobromine', '7-methyl Theophylline', 'Cafergot (Salt/Mix)', '1,7-Trimethylxanthine', 'Spectrum_001301', '1l5q', '1l7x', '2a3b', '3g6m', '3,7-dihydro-1,3,7-trimethyl-1H-purine', 'CAFFEINE [FHFI]', 'CAFFEINE [HSDB]', 'CAFFEINE [IARC]', 'CAFFEINE [FCC]', 'Xanthine,3,7-trimethyl', 'CAFFEINE [II]', 'CAFFEINE [MI]', '1 3 7-trimetilksantina', 'CAFFEINE [VANDF]', 'CAFFEINUM [HPUS]', '1,3,7-Trimethylxantine', 'Spectrum2_001261', 'Spectrum3_000321', 'Spectrum4_001782', 'Spectrum5_000423', 'Lopac-C-0750', '1 3 7-Trimethylxanthine', 'CAFFEINE [MART.]', 'bmse000206', 'CAFFEINE [USP-RS]', 'CAFFEINE [WHO-DD]', 'CAFFEINE [WHO-IP]', 'MolMap_000054', 'Probes1_000150', 'Probes2_000128', 'C 0750', 'EC 200-362-1', 'SCHEMBL5671', 'Anhydrous caffeine (JP18)', 'NCIOpen2_008255', 'BIDD:PXR0172', 'Lopac0_000228', 'BSPBio_001921', 'GTPL407', 'KBioGR_002325', 'KBioSS_001781', 'MLS001055341', 'MLS001056714', 'MLS001066409', 'orb422048', 'BIDD:ER0554', 'BIDD:GT0632', 'Caffeine, 1mg/ml in methanol', 'DivK1c_000730', 'SPECTRUM1500155', 'CU-01000012617-3', 'SPBio_001222', 'CAFFEINE [ORANGE BOOK]', 'ESGIC COMPONENT CAFFEINE', 'TRIAD COMPONENT CAFFEINE', '829 - Tea quality parameters', 'MEGxp0_001350', 'SCHEMBL1341011', 'SCHEMBL6362289', 'CAFFEINE [EP MONOGRAPH]', 'DIMENHYDRINATE IMPURITY C', 'FEMCET COMPONENT CAFFEINE', '1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine', 'ANHYDROUS CAFFEINE [JAN]', 'CAFFEINE [USP MONOGRAPH]', 'component of Dilone (Salt/Mix)', '1,7-Trimethyl-2,6-dioxopurine', 'ACon1_000085', 'ANOQUAN COMPONENT CAFFEINE', 'BDBM10849', 'HMS502E12', 'KBio1_000730', 'KBio2_001781', 'KBio2_004349', 'KBio2_006917', 'KBio3_001141', 'Caffeine 1.0 mg/ml in Methanol', 'CAFFEINE(3-METHYL-13C)', 'COFFEINUM [WHO-IP LATIN]', 'CAFERGOT COMPONENT CAFFEINE', 'Caffeine, powder, ReagentPlus(R)', 'component of Percodan (Salt/Mix)', 'EXCEDRIN COMPONENT CAFFEINE', 'FIORICET COMPONENT CAFFEINE', 'FIORINAL COMPONENT CAFFEINE', 'MIGERGOT COMPONENT CAFFEINE', 'NINDS_000730', 'NORGESIC COMPONENT CAFFEINE', 'WIGRAINE COMPONENT CAFFEINE', 'Bio1_000473', 'Bio1_000962', 'Bio1_001451', 'DHC PLUS COMPONENT CAFFEINE', 'HMS1920I09', 'HMS2091O11', 'HMS2232M13', 'HMS3260N17', 'HMS3372J18', 'HMS3435F10', 'HMS3715D13', 'HMS5091J20', 'Pharmakon1600-01500155', 'INVAGESIC COMPONENT CAFFEINE', 'LANORINAL COMPONENT CAFFEINE', 'Caffeine 10 microg/mL in Methanol', 'CAFFEINE ANHYDROUS [WHO-IP]', 'CIA28298', 'CS-M0795', 'DDA07266', 'XCA23885', 'Tox21_201685', 'Tox21_300010', 'Tox21_500228', 'caffeine (1,3,7-trimethylxanthine)', 'Caffeine 100 microg/mL in Methanol', 'CCG-38825', 'HB2846', 'NSC755917', 'ORPHENGESIC COMPONENT CAFFEINE', 'PDSP1_001016', 'PDSP1_001235', 'PDSP2_001000', 'PDSP2_001219', 'SBB006474', 'STK177283', 'Propoxyphene Compound 65 (Salt/Mix)', 'SYNALGOS-DC COMPONENT CAFFEINE', 'AKOS000121334', '5-26-13-00558 (Beilstein)', 'Bayer Select Headache Pain (Salt/Mix)', 'Caffeine, anhydrous, 99%, FCC, FG', 'DB00201', 'FT05891', 'LP00228', 'NSC-755917', 'SDCCGMLS-0064595.P001', 'SDCCGMLS-0064595.P002', 'SDCCGSBI-0050216.P005', 'IDI1_000730', 'MEDIGESIC PLUS COMPONENT CAFFEINE', 'SYNALGOS-DC-A COMPONENT CAFFEINE', '3,3,7-trimethyl-1H-purine-2,6-dione', 'DARVON COMPOUND COMPONENT CAFFEINE', 'INVAGESIC FORTE COMPONENT CAFFEINE', 'NCGC00015208-01', 'NCGC00015208-02', 'NCGC00015208-03', 'NCGC00015208-04', 'NCGC00015208-05', 'NCGC00015208-06', 'NCGC00015208-07', 'NCGC00015208-08', 'NCGC00015208-10', 'NCGC00015208-11', 'NCGC00015208-12', 'NCGC00015208-13', 'NCGC00015208-14', 'NCGC00015208-15', 'NCGC00015208-16', 'NCGC00015208-17', 'NCGC00015208-18', 'NCGC00015208-20', 'NCGC00015208-27', 'NCGC00015208-29', 'NCGC00090699-01', 'NCGC00090699-02', 'NCGC00090699-03', 'NCGC00090699-04', 'NCGC00090699-05', 'NCGC00090699-06', 'NCGC00090699-07', 'NCGC00090699-08', 'NCGC00090699-09', 'NCGC00168808-01', 'NCGC00168808-02', 'NCGC00254057-01', 'NCGC00259234-01', 'NCGC00260913-01', '95789-13-2', 'AC-12774', 'AS-15340', 'Caffeine, SAJ special grade, >=98.5%', 'component of P-A-C Compound (Salt/Mix)', 'ST057528', 'component of A.S.A. Compound (Salt/Mix)', 'ORPHENGESIC FORTE COMPONENT CAFFEINE', 'SBI-0050216.P004', 'DB-023002', 'WLN: T56 BN DN FNVNVJ B1 F1 H1', 'C2042', 'EU-0100228', 'NS00000273', 'THEOPHYLLINE IMPURITY A [EP IMPURITY]', '526 - Nutritional Analysis of Energy Drinks', 'EN300-21663', 'BIM-0050216.0001', 'C07481', 'D00528', 'DIMENHYDRINATE IMPURITY C [EP IMPURITY]', 'PENTOXIFYLLINE IMPURITY F [EP IMPURITY]', 'Q60235', '1,3,7-trimethyl-3,7-dihydropurine-2,6-dione', '1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-', 'AB00051930-09', 'AB00051930_10', 'Caffeine, purum, anhydrous, >=99.0% (HPLC)', '3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)', 'Caffeine, anhydrous, tested according to Ph.Eur.', 'L000155', 'Caffeine, Sigma Reference Standard, vial of 250 mg', 'SR-01000075187-1', 'SR-01000075187-4', 'SR-01000075187-7', 'SR-01000075187-8', 'BRD-K02404261-001-02-7', 'BRD-K02404261-001-03-5', 'BRD-K02404261-001-07-6', 'BRD-K02404261-001-16-7', 'Caffeine, certified reference material, TraceCERT(R)', 'Caffeine, meets USP testing specifications, anhydrous', 'Melting point standard 235-237C, analytical standard', '1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'Caffeine, British Pharmacopoeia (BP) Reference Standard', 'Caffeine, European Pharmacopoeia (EP) Reference Standard', 'F3371-0262', 'THEOPHYLLINE MONOHYDRATE IMPURITY A [EP IMPURITY]', 'Z104507896', '07E4FB58-FD79-4175-8E3D-05BF96954522', '3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)', 'Caffeine, United States Pharmacopeia (USP) Reference Standard', 'Caffeine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Caffeine anhydrous;3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione;7-Methyltheophylline', 'Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H', '114303-55-8', 'Caffeine Melting Point Standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)'] |
From Pubchem