DICL_CP_0311211 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0311211

PubChem CID

2519

Molecular Formula

C₈H₁₀N₄O₂

Molecular Weight

194.194 g/mol

Synonyms/Alias

[caffeine; 58-08-2; Guaranine; 1;3;7-Trimethylxanthine; Methyltheobromine; Theine; Thein; Cafeina; Koffein; Mateina; Alert-pep; Caffein; Cafipel; Coffeine; Refreshn; Stim; Anhydrous caffeine; Cafamil;...[caffeine; 58-08-2; Guaranine; 1;3;7-Trimethylxanthine; Methyltheobromine; Theine; Thein; Cafeina; Koffein; Mateina; Alert-pep; Caffein; Cafipel; Coffeine; Refreshn; Stim; Anhydrous caffeine; Cafamil; Cafecon; Caffedrine; Caffine; Vivarin; Nodaca; No-Doz; Eldiatric C; Hycomine; Coffein; Dexitac; Organex; 7-Methyltheophylline; Nix Nap; Methyltheobromide; Coffeinum; Durvitan; Caffeine; synthetic; 3;7-Dihydro-1;3;7-trimethyl-1H-purine-2;6-dione; Phensal; Tirend; 1;3;7-Trimethyl-2;6-dioxopurine; 1;3;7-Trimethylpurine-2;6-dione; Quick-Pep; Theophylline; 7-methyl; Tri-Aqua; Synalgos; Kofein; Miudol; Caffeine; anhydrous; DHCplus; Theobromine; 1-methyl-; 1-methyltheobromine; 1H-Purine-2;6-dione; 3;7-dihydro-1;3;7-trimethyl-; Caffeine (natural); Xanthine; 1;3;7-trimethyl; Propoxyphene Compound 65; Methylxanthine theophylline; Kofein [Czech]; Coffein [German]; Koffein [German]; caffenium; teina; Caffeina; Caffeina [Italian]; 1;3;7-Trimethyl-3;7-dihydro-1H-purine-2;6-dione; NCI-C02733; Theophylline Me; Theobromine Me; CAFFEINE ANHYDROUS; FEMA No. 2224; cafeine; SK-65 Compound; Caffeinum; Anacin; 1;3;7-trimethyl-2;3;6;7-tetrahydro-1H-purine-2;6-dione; HSDB 36; Anacin Maximum Strength; P-A-C Analgesic Tablets; C8H10N4O2; BRN 0017705; NSC 5036; CCRIS 1314; 1;3;7-trimethyl-1H-purine-2;6(3H;7H)-dione; AI3-20154; NSC-5036; EINECS 200-362-1; A.S.A. and Codeine Compound; UNII-3G6A5W338E; Caffeine melting point standard; DTXSID0020232; CHEBI:27732; 3G6A5W338E; CHEMBL113; Caffeine [USP:BAN:JAN]; DTXCID40232; ESGIC COMPONENT CAFFEINE; TRIAD COMPONENT CAFFEINE; CFF; DIMENHYDRINATE IMPURITY C; FEMCET COMPONENT CAFFEINE; TREZIX COMPONENT CAFFEINE; ANOQUAN COMPONENT CAFFEINE; NSC5036; CAFERGOT COMPONENT CAFFEINE; EC 200-362-1; EXCEDRIN COMPONENT CAFFEINE; FIORICET COMPONENT CAFFEINE; FIORINAL COMPONENT CAFFEINE; MIGERGOT COMPONENT CAFFEINE; NORGESIC COMPONENT CAFFEINE; WIGRAINE COMPONENT CAFFEINE; DHC PLUS COMPONENT CAFFEINE; INVAGESIC COMPONENT CAFFEINE; LANORINAL COMPONENT CAFFEINE; 5-26-13-00558 (Beilstein Handbook Reference); ORPHENGESIC COMPONENT CAFFEINE; MFCD00005758; SYNALGOS-DC COMPONENT CAFFEINE; 1;3;7-trimethyl-2;6-dioxo-1;2;3;6-tetrahydropurine; MEDIGESIC PLUS COMPONENT CAFFEINE; SYNALGOS-DC-A COMPONENT CAFFEINE; SK 65 Compound; DARVON COMPOUND COMPONENT CAFFEINE; INVAGESIC FORTE COMPONENT CAFFEINE; CAFFEINE (IARC); CAFFEINE [IARC]; CAFFEINE (II); CAFFEINE [II]; ORPHENGESIC FORTE COMPONENT CAFFEINE; Caffeine [BAN:JAN]; CAFFEINE (MART.); CAFFEINE [MART.]; CAFFEINE (USP-RS); CAFFEINE [USP-RS]; Caffeine (USP:BAN:JAN); 3;7-Dihydro-1;3;7-trimethyl-1H-purin-2;6-dion; CAFFEINE (EP MONOGRAPH); CAFFEINE [EP MONOGRAPH]; CAFFEINE (USP MONOGRAPH); CAFFEINE [USP MONOGRAPH]; CAFFEINE(3-METHYL-13C); CAS-58-08-2; Caffeine (USP); SMR000326667; THEOPHYLLINE IMPURITY A (EP IMPURITY); THEOPHYLLINE IMPURITY A [EP IMPURITY]; DIMENHYDRINATE IMPURITY C (EP IMPURITY); DIMENHYDRINATE IMPURITY C [EP IMPURITY]; PENTOXIFYLLINE IMPURITY F (EP IMPURITY); PENTOXIFYLLINE IMPURITY F [EP IMPURITY]; SR-01000075187; Anhydrous caffeine (TN); Monomethyl derivative of Theophylline; Anhydrous caffeine (JP15); metilteobromina; DiurexUltimate; Kafeina; DiurexUltra; Respia; trimetilksantina; Awake; NoSnooze; Allertness Aid; Uplift Chewable; Alertness Aid; Conrx Alert; Sprayable Energy; Stay Awake; Alert Aid; Methyltheophylline; NoSnoozeCircle K; 1gfz; careone stay awake; Caffeine; BioXtra; Caffeine 200mg; Diurex Water Pills; Topcare Stay Awake; TNP00310; Monohydrate Caffeine; Caffeine1508; NoDoz Alertness Aid; Respia (TN); AwakeMaximum Strength; Sohmed Alertness Aid; 1-methyl-Theobromine; 357 Super Magnum; 7-methyl Theophylline; Cafergot (Salt/Mix); 1;7-Trimethylxanthine; Diurex Water PillsXPL; Spectrum_001301; 1l5q; 1l7x; 2a3b; 3g6m; 3;7-dihydro-1;3;7-trimethyl-1H-purine; CAFFEINE [FHFI]; CAFFEINE [HSDB]; CAFFEINE [FCC]; Xanthine;3;7-trimethyl; CAFFEINE [MI]; 1 3 7-trimetilksantina; CAFFEINE [VANDF]; CAFFEINUM [HPUS]; 1;3;7-Trimethylxantine; Alertness Aid Stay Awake; Spectrum2_001261; Spectrum3_000321; Spectrum4_001782; Spectrum5_000423; Lopac-C-0750; 1 3 7-Trimethylxanthine; Caffeine 200 mg Tablets; Jet Alert Double Strength; Stay AwakeMaximum Strength; bmse000206; CAFFEINE [WHO-DD]; CAFFEINE [WHO-IP]; Jet Alert Regular Strength; MolMap_000054; Probes1_000150; Probes2_000128; C 0750; SCHEMBL5671; Caffeine Tablets; 200 mg; Anhydrous caffeine (JP17); NCIOpen2_008255; BIDD:PXR0172; Caffeine tablet; film-coated; Lopac0_000228; BSPBio_001921; GTPL407; KBioGR_002325; KBioSS_001781; 1;3;7-trimethyl-1;3;7-trihydropurine-2;6-dione; MLS001055341; MLS001056714; MLS001066409; BIDD:ER0554; BIDD:GT0632; Caffeine; 1mg/ml in methanol; DivK1c_000730; SPECTRUM1500155; CU-01000012617-3; SPBio_001222; CAFFEINE [ORANGE BOOK]; 829 - Tea quality parameters; MEGxp0_001350; ANHYDROUS CAFFEINE [JAN]; component of Dilone (Salt/Mix); 1;7-Trimethyl-2;6-dioxopurine; ACon1_000085; BDBM10849; HMS502E12; KBio1_000730; KBio2_001781; KBio2_004349; KBio2_006917; KBio3_001141; Caffeine 1.0 mg/ml in Methanol; COFFEINUM [WHO-IP LATIN]; Caffeine; powder; ReagentPlus(R); component of Percodan (Salt/Mix); NINDS_000730; Bio1_000473; Bio1_000962; Bio1_001451; CAFFEINE COMPONENT OF ESGIC; CAFFEINE COMPONENT OF TRIAD; HMS1920I09; HMS2091O11; HMS2232M13; HMS3260N17; HMS3372J18; HMS3435F10; HMS3715D13; Pharmakon1600-01500155; Topcare Stay AwakeMaximum Strength; NoDoz Caplets and Chewable Tablets; Caffeine 10 microg/mL in Methanol; CAFFEINE ANHYDROUS [WHO-IP]; CAFFEINE COMPONENT OF FEMCET; CS-M0795; NoDoz Alertness AidMaximum Strength; CAFFEINE COMPONENT OF ANOQUAN; Tox21_201685; Tox21_300010; Tox21_500228; caffeine (1;3;7-trimethylxanthine); Caffeine 100 microg/mL in Methanol; Carolina Cannabis Uplifting Chewables; CCG-38825; HB2846; NSC755917; PDSP1_001016; PDSP1_001235; PDSP2_001000; PDSP2_001219; STK177283; Valumeds Maximum Strength Stay Awake; CAFFEINE COMPONENT OF CAFERGOT; CAFFEINE COMPONENT OF DHC PLUS; CAFFEINE COMPONENT OF EXCEDRIN; CAFFEINE COMPONENT OF FIORICET; CAFFEINE COMPONENT OF FIORINAL; CAFFEINE COMPONENT OF MIGERGOT; CAFFEINE COMPONENT OF NORGESIC; CAFFEINE COMPONENT OF WIGRAINE; Propoxyphene Compound 65 (Salt/Mix); AKOS000121334; CAFFEINE COMPONENT OF INVAGESIC; CAFFEINE COMPONENT OF LANORINAL; 5-26-13-00558 (Beilstein); Bayer Select Headache Pain (Salt/Mix); Caffeine; anhydrous; 99%; FCC; FG; DB00201; LP00228; NSC-755917; SDCCGMLS-0064595.P001; SDCCGMLS-0064595.P002; SDCCGSBI-0050216.P005; CAFFEINE COMPONENT OF ORPHENGESIC; IDI1_000730; USEPA/OPP Pesticide Code: 000660; 3;3;7-trimethyl-1H-purine-2;6-dione; CAFFEINE COMPONENT OF SYNALGOS-DC; 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); CAFFEINE COMPONENT OF SYNALGOS-DC-A; component of A.S.A. Compound (Salt/Mix); SBI-0050216.P004; CAFFEINE COMPONENT OF MEDIGESIC PLUS; DB-023002; WLN: T56 BN DN FNVNVJ B1 F1 H1; C2042; CAFFEINE COMPONENT OF DARVON COMPOUND; CAFFEINE COMPONENT OF INVAGESIC FORTE; EU-0100228; NS00000273; 526 - Nutritional Analysis of Energy Drinks; CAFFEINE COMPONENT OF ORPHENGESIC FORTE; EN300-21663; BIM-0050216.0001; C07481; D00528; 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; 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 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)]

InChI Key

RYYVLZVUVIJVGH-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

IUPAC Name

1,3,7-trimethylpurine-2,6-dione

CAS Number

58-08-2

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

14 15 0 0 0 0 0 0 0 0999 V2000
3.3789 -1.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -0.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 1...

Download SDF File (1287 bytes)

Experimental Data

Activity Data

Target Ion Channel

Two-pore domain potassium channel subfamily K member 2

Uniprot Accession Number

O95069

Function

Modulator

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 377000 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−80 mV mV

Temperature

25 °C

Test Method

Patch-clamping

Test Species

CHO cell (Chinese hamster ovary cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.eplepsyres.2005.03.002

URL

N/A (Not available)

PMID

15927451

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

-1.0293

Complexity

51.196

TPSA (Å²)

61.82

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties