DICL_CP_0309875 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0309875

PubChem CID

2153

Molecular Formula

C₇H₈N₄O₂

Molecular Weight

180.167 g/mol

Synonyms/Alias

[theophylline; 58-55-9; 1;3-Dimethylxanthine; Elixophyllin; Theophylline anhydrous; Theophyllin; Theolair; Nuelin; Respbid; Theocin; Elixophylline; Lanophyllin; Pseudotheophylline; Solosin; Theovent; ...[theophylline; 58-55-9; 1;3-Dimethylxanthine; Elixophyllin; Theophylline anhydrous; Theophyllin; Theolair; Nuelin; Respbid; Theocin; Elixophylline; Lanophyllin; Pseudotheophylline; Solosin; Theovent; Uniphyl; Slo-phyllin; Theo-dur; Armophylline; Liquophylline; Parkophyllin; Accurbron; Aerolate; Bronkodyl; Doraphyllin; Elixicon; Maphylline; Medaphyllin; Optiphyllin; Teofyllamin; Theocontin; Theograd; Uniphyllin; Xantivent; Austyn; Elixex; Teolair; Theobid; Theofol; Theolix; Acet-theocin; Slo-bid; Aerolate III; Euphylong; Synophylate; Theacitin; Theophyl-225; Duraphyl; Sustaire; Somophyllin-t; Constant-T; Teofilina; Theochron; Asmax; Quibron T/SR; Theal tablets; 1;3-dimethyl-7H-purine-2;6-dione; Theophylline; anhydrous; Bronkodyl SR; Theoclair-SR; Theoclear LA; Quibron-T; Spophyllin retard; Aquaphyllin; Theophyline; Theoclear 80; Theodur; Theostat 80; Theo-11; 3;7-Dihydro-1;3-dimethyl-1H-purine-2;6-dione; Choledyl SA; Synophylate-L.A. Cenules; Theo-Dur-Sprinkle; Elixomin; Theodel; Theolixir; Theophyl; LaBID; Elixophyllin SR; Theophylline-SR; Pro-vent; Somophyllin-CRT; Aerolate SR; Theophyl-SR; Somophyllin-DF; Theona P; Uni-Dur; Theoclear-80; Quibron-T/SR; T-Phyl; Pulmidur; Theoclear-200; Teonova; Theo-24; Unifyl; Theolair-SR; Theobid Jr.; GS 2591A; Euphylline; Theoclear L.A.-130; C7H8N4O2; Bronkotabs; Xanthine; 1;3-dimethyl-; 1;3-Dimethyl-3;7-dihydro-1H-purine-2;6-dione; Theo-Organidin; NSC 2066; 1;3-dimethyl-2;3;6;7-tetrahydro-1H-purine-2;6-dione; X 115; 1H-Purine-2;6-dione; 3;7-dihydro-1;3-dimethyl-; CCRIS 4729; 1;3-dimethyl-1H-purine-2;6(3H;7H)-dione; HSDB 3399; Doxophylline metabolite m3; Theophylline melting point standard; Theal tabl.; NSC-2066; EINECS 200-385-7; Purine-2;6(1H;3H)-dione; 1;3-dimethyl-; UNII-0I55128JYK; Theophylline;anhydrous; DTXSID5021336; CHEBI:28177; AI3-50216; 0I55128JYK; 2;6-Dihydroxy-1;3-dimethylpurine; 1;3-dimethyl-1H-purine-2;6(3H;9H)-dione; Cetraphylline; Etheophyl; Aerobin; MFCD00079619; Theopek; Theospan; CHEMBL190; Theophylline [USP]; NSC-757346; 1;3-Dimethyl-2;6-dioxo-1;2;3;6-tetrahydropurine; AEROLATE JR; MLS000069390; DTXCID001336; 1;3-Dimethylxanthine;Theo-24; 75448-53-2; Diffumal; Egifilin; Physpan; THEOCLEAR-100; LASMA; NSC2066; EC 200-385-7; 1246816-25-0; 58-55-9 (ANHYDROUS); Theophylline (1;3-dimethylxanthine); THEOCLEAR L.A.-260; Teofilina [Polish]; NCGC00018117-07; NCGC00018117-17; Mudrane; SMR000058537; Talotren; Teosona; Theokin; Theotard; Hylate; Theobid Duracap; Theophylline (USP); Nuelin SA; Bronchodid Duracap; Uniphyllin continus; 50857-74-4; THEOPHYLLINE (USP-RS); THEOPHYLLINE [USP-RS]; 1H-Purine-2;6-dione; 3;9-dihydro-1;3-dimethyl-; THEOPHYLLINE (II); Teocen 200; UNII-C137DTR5RG; THEOPHYLLINE (IARC); Elixophyllin(e); Theodur G; CAS-58-55-9; THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER; THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER; Theolair (TN); Elixophyllin (TN); Uniphyl (TN); THEOPHYLLINE (EP IMPURITY); Quibron-t (TN); Theodur G (TN); THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER; THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER; THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER; THEOPHYLLINE 0.2% AND DEXTROSE 5% IN PLASTIC CONTAINER; THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER; THEOPHYLLINE 0.4% AND DEXTROSE 5% IN PLASTIC CONTAINER; THEOPHYLLINE (USP MONOGRAPH); DIMENHYDRINATE IMPURITY A (EP IMPURITY); DIMENHYDRINATE IMPURITY A [EP IMPURITY]; PENTOXIFYLLINE IMPURITY C (EP IMPURITY); PENTOXIFYLLINE IMPURITY C [EP IMPURITY]; Anhydrous; Theophylline; NSC 757346; SR-01000075195; CAFFEINE IMPURITY A (EP IMPURITY); Theo-24 (TN); DICURIN PROCAINE COMPONENT THEOPHYLLINE; DIPROPHYLLINE IMPURITY B (EP IMPURITY); Liquoplylline; Duraphy; Telbans; THEOPHYLLINE MONOHYDRATE (EP MONOGRAPH); Physpa; Unidur; MERSALYL-THEOPHYLLINE COMPONENT THEOPHYLLINE; Unicontin CR; CAFFEINE MONOHYDRATE IMPURITY A (EP IMPURITY); 4eoh; Aescin-IIA; Theophylline form II; theophylline solu-tion; component of Primatene; Xanthine;3-dimethyl-; Opera_ID_76; Spectrum_001038; Theophylline (JP17); 2a3a; Prestwick0_000820; Prestwick0_000873; Prestwick1_000820; Prestwick1_000873; Prestwick2_000820; Prestwick2_000873; Prestwick3_000820; Prestwick3_000873; Spectrum2_000842; Spectrum3_000672; Spectrum4_000353; Spectrum5_001232; THEOPHYLLINE [MI]; 8-(2-Furyl)theophylline; UPCMLD-DP123; component of Theo-Organidin; SCHEMBL4915; Theophylline Anhydrous;(S); 1;3-dimethyl-1;3;7-trihydropurine-2;6-dione; Lopac0_000014; BSPBio_000719; BSPBio_000945; BSPBio_002363; component of Dicurin Procaine; GTPL413; KBioGR_000785; KBioSS_001518; Pentoxifylline EP Impurity F; MLS002152943; MLS002153487; MLS004491910; MLS006011970; BIDD:ER0557; BIDD:GT0151; DivK1c_000203; SPECTRUM1500568; THEOPHYLLINE [WHO-DD]; SPBio_000823; SPBio_002640; SPBio_002866; BPBio1_000791; BPBio1_001041; SCHEMBL8312163; DIMENHYDRINATE IMPURITY A; component of Tedral (Salt/Mix); UPCMLD-DP123:001; BCBcMAP01_000071; BDBM10847; BDBM82053; component of Quibron (Salt/Mix); HMS500K05; KBio1_000203; KBio2_001518; KBio2_004086; KBio2_006654; KBio3_001583; component of Hecadrol (Salt/Mix); NINDS_000203; Theophylline; 1mg/ml in Methanol; HMS1921E03; HMS2089A06; HMS2092M05; HMS2233E16; HMS3259O06; HMS3369N14; Pharmakon1600-01500568; component of Primatene (Salt/Mix); BCP30664; component of Bronkotabs (Salt/Mix); HY-B0809; STR01537; Theophylline 1.0 mg/ml in Methanol; Theophylline; >=99.0% (HPLC); Tox21_110827; Tox21_202375; Tox21_300028; CCG-20301; HB2849; NSC757346; PDSP1_001018; PDSP1_001234; PDSP2_001002; PDSP2_001218; STK397040; THEOPHYLLINE ANHYDROUS [HSDB]; THEOPHYLLINE;ANHYDROUS [VANDF]; AKOS000120961; AKOS005434016; component of Quibron Plus (Salt/Mix); Tox21_110827_1; component of Quibron-T/SR (Salt/Mix); component of Theo-organdin (Salt/Mix); component of Theolair plus (Salt/Mix); CS-4158; DB00277; NC00542; Purine-2;3H)-dione; 1;3-dimethyl-; SDCCGMLS-0066620.P001; SDCCGSBI-0050003.P005; component of Theo-Organidin (Salt/Mix); IDI1_000203; SMP1_000291; component of Slo-phyllin GG (Salt/Mix); NCGC00018117-01; NCGC00018117-02; NCGC00018117-03; NCGC00018117-04; NCGC00018117-05; NCGC00018117-06; NCGC00018117-08; NCGC00018117-09; NCGC00018117-10; NCGC00018117-11; NCGC00018117-12; NCGC00018117-13; NCGC00018117-14; NCGC00018117-15; NCGC00018117-16; NCGC00018117-18; NCGC00018117-19; NCGC00018117-20; NCGC00018117-23; NCGC00018117-37; NCGC00022112-03; NCGC00022112-04; NCGC00022112-05; NCGC00022112-07; NCGC00022112-08; NCGC00022112-09; NCGC00022112-10; NCGC00022112-11; NCGC00022112-12; NCGC00254040-01; NCGC00259924-01; WLN: T56 BM DN FNVNVJ F1 H1; AC-20328; component of Dicurin Procaine (Salt/Mix); NCI60_001736; SMR003435989; SY066799; Theophylline; anhydrous; >=99%; powder; component of Primatene tablets (Salt/Mix); Purine;6(1H;3H)-dione; 1;3-dimethyl-; SBI-0050003.P004; component of Mudrane GG elixir (Salt/Mix); DB-053224; Theophylline 100 microg/mL in Acetonitrile; 1H-Purine-2; 3;7-dihydro-1;3-dimethyl-; AB00052106; NS00010258; T0179; EN300-21503; aminophylline|choline theophyllinate|guaifylline; C07130; D00371; D85002; AB00052106-20; AB00052106-22; AB00052106-23; AB00052106_24; AB00052106_25; AB00052106_26; THEOPHYLLINE COMPONENT OF DICURIN PROCAINE; 1;3-dimethyl-3;9-dihydro-1H-purine-2;6-dione; A900445; L000595; Q407308; 1;3-Dimethyl-3;7-dihydro-1H-purine-2;6-dione #; Q-201819; SR-01000075195-1; SR-01000075195-3; SR-01000075195-5; BRD-K97799481-001-02-0; BRD-K97799481-001-12-9; BRD-K97799481-002-03-6; F2173-0145; Z203045518; 3;7-Dihydro-1;3-dimethyl-1H-purine-2;6-dione monohydrate; A3133D49-AAB6-49A1-B60B-B5198F327D3F; Theophylline; British Pharmacopoeia (BP) Reference Standard; Theophylline; European Pharmacopoeia (EP) Reference Standard; Theophylline melting point standard; United States Pharmacopeia (USP) Reference Standard; Theophylline; Pharmaceutical Secondary Standard; Certified Reference Material; Theophylline;1;3-Dimethylxanthine; 3;7-Dihydro-1;3-dimethyl-1H-purine-2;6-dione; 8061-56-1; InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H;1-2H3;(H;8;9; Theo-24;1;3-Dimethyl-3;7-dihydro-1H-purine-2;6-dione ;1;3-Dimethylxanthine;1;3-dimethyl-xanthin; Theophylline melting point standard; Pharmaceutical Secondary Standard; Certified Reference Material; Theophylline; certified reference material; United States Pharmacopeia (USP) Reference Standard]

InChI Key

ZFXYFBGIUFBOJW-UHFFFAOYSA-N

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)

IUPAC Name

1,3-dimethyl-7H-purine-2,6-dione

CAS Number

N/A (Not available)

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

13 14 0 0 0 0 0 0 0 0999 V2000
0.2971 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 0...

Download SDF File (1202 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: 486000 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

-1.0397

Complexity

46.5757

TPSA (Å²)

72.68

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