Compound: theophylline
SMILES: O=c1n(c(=O)c2[nH]cnc2n1C)C
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Synonyms: theophylline, 58-55-9, 1,3-Dimethylxanthine, Elixophyllin, Theophyllin, Theolair, Nuelin, Theophylline anhydrous, Elixophylline, Lanophyllin, Pseudotheophylline, Respbid, Solosin, Theocin, Theo-dur, Liquophylline, Optiphyllin, Parkophyllin, Theofol, Theograd, Slo-phyllin, Armophylline, Slo-bid, Doraphyllin, Elixicon, Maphylline, Medaphyllin, Teofyllamin, Theacitin, Theocontin, Theovent, Uniphyllin, Xantivent, Austyn, Elixex, Teolair, Uniphyl, Acet-theocin, Accurbron, Aerolate III, Bronkodyl, Euphylong, Theophyl-225, Aerolate, Duraphyl, Theobid, Quibron T/SR, 1,3-dimethyl-7H-purine-2,6-dione, Sustaire, Teofilina, Theochron, Asmax, Somophyllin-t, Theal tablets, Theophylline, anhydrous, Bronkodyl SR, Constant-T, Theoclair-SR, Theoclear LA, Quibron-T, Spophyllin retard, Theophyline, Theoclear 80, Theodel, Theostat 80, Theona P, Synophylate-L.A. Cenules, Theo-Dur-Sprinkle, Aquaphyllin, Elixomin, Theolixir, Theophyl, LaBID, Elixophyllin SR, Theophylline-SR, LASMA, Pro-vent, Somophyllin-CRT, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, Aerolate SR, Theophyl-SR, Uni-Dur, Theoclear-80, Quibron-T/SR, T-Phyl, Theoclear-200, Theolair-SR, Nuelin SA, Theobid Jr., Theo-24, Uniphyllin continus, 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, Theoclear L.A.-130, Xanthine, 1,3-dimethyl-, NSC 2066, Quibron, Purine-2,6(1H,3H)-dione, 1,3-dimethyl-, 1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, DTXSID5021336, 0I55128JYK, Theophylline melting point standard, NSC-2066, Doxophylline metabolite m3, Theophylline [USP], AEROLATE JR, DTXCID001336, CHEBI:28177, THEOCLEAR-100, NSC2066, Constant T, THEOCLEAR L.A.-260, Theobid Duracap, Somophyllin T, Theodur G, Theophylline (USP), NSC-757346, Theo 24, SloPhyllin, SomophyllinT, ConstantT, Slo Phyllin, Theo Dur, Quibron TSR, ct, theo von, von ct, theo, THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER, Quibron T SR, Theo24, 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 (anhydrous), Senophylline, Nuelin sa-250, Theophylline,anhydrous, Anhydrous, Theophylline, RefChem:6299, Theophyllinate, Glycine, Glycinate, Theophylline Sodium, Sodium Glycinate, Theophylline, THEOPHYLLINE ANHYDROUS, CHOLINE, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrate, 200-385-7, 1,3 Dimethylxanthine, 1,3-Dimethylxanthine Monohydrate, C137DTR5RG, Theolix, Choledyl SA, Theo-11, Tefamin, Unifyl, Euphylline, Bronkotabs, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, Theo-Organidin, GS 2591A, X 115, Theal tabl., MFCD00079619, 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine, Theodur, CHEMBL190, MLS000069390, 1,3-Dimethylxanthine;Theo-24, 75448-53-2, Aerobin, Diffumal, Teonova, Theopek, Theospan, 1,3-dimethyl-1H-purine-2,6(3H,9H)-dione, Theophylline (1,3-dimethylxanthine), Teofilina [Polish], NCGC00018117-07, NCGC00018117-17, Mudrane, Pulmidur, SMR000058537, Theokin, Hylate, Bronchodid Duracap, 1,3-dimethyl-1,3,7-trihydropurine-2,6-dione, 50857-74-4, 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, 1246816-25-0, Teocen 200, Elixophyllin(e), CAS-58-55-9, Theolair (TN), Elixophyllin (TN), Uniphyl (TN), Quibron-t (TN), Theodur G (TN), CCRIS 4729, HSDB 3399, SR-01000075195, EINECS 200-385-7, Theo-24 (TN), Telbans, Physpa, UNII-0I55128JYK, AI3-50216, Unicontin CR, Theophylline CRS, 4eoh, Aescin-IIA, 58-55-9 (ANHYDROUS), Caffeine Impurity 6, Theophylline form II, theophylline solu-tion, component of Primatene, Xanthine,3-dimethyl-, Opera_ID_76, Spectrum_001038, Theophylline (JP18), 2a3a, Theophylline (Standard), 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, EC 200-385-7, SCHEMBL4915, 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 [USP-RS], THEOPHYLLINE [WHO-DD], SPBio_000823, SPBio_002640, SPBio_002866, BPBio1_000791, BPBio1_001041, orb1309828, SCHEMBL2136940, SCHEMBL4435082, SCHEMBL5711097, SCHEMBL8312163, SCHEMBL8595167, component of Tedral (Salt/Mix), UPCMLD-DP123:001, BCBcMAP01_000071, BDBM10847, BDBM82053, component of Quibron (Salt/Mix), HMS500K05, HY-B0809R, 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), ALBB-036665, component of Bronkotabs (Salt/Mix), HY-B0809, MSK10355, STR01537, Theophylline 1.0 mg/ml in Methanol, Theophylline, >=99.0% (HPLC), Tox21_110827, Tox21_202375, Tox21_300028, CCG-20301, EBC-13437, 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, FT28196, 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, ST024762, 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, Theophylline(Discontinued,See C4X-13306), 1H-Purine-2, 3,7-dihydro-1,3-dimethyl-, AB00052106, NS00010258, EN300-21503, C07130, D00371, D85002, DIMENHYDRINATE IMPURITY A [EP IMPURITY], PENTOXIFYLLINE IMPURITY C [EP IMPURITY], AB00052106-20, AB00052106-22, AB00052106-23, AB00052106_24, AB00052106_25, AB00052106_26, 1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, F095062, L000595, Q407308, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #, SR-01000075195-1, SR-01000075195-3, SR-01000075195-5, BRD-K97799481-001-02-0, BRD-K97799481-001-12-9, BRD-K97799481-001-16-0, BRD-K97799481-002-03-6, BRD-K97799481-205-01-9, BRD-K97799481-205-02-7, BRD-K97799481-230-01-7, F2173-0145, Z203045518, 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, Caffeine EP Impurity A; Dimenhydrinate EP Impurity A; Diprophylline EP Impurity B; Pentoxifylline EP Impurity C, InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9, Theophylline melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material, Theophylline, certified reference material, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C7H8N4O2
molecular_weight: 180.16 g/mol
exact_mass: 180.06472551 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 69.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White, crystalline alkaloid
color: White, crystalline alkaloid
odor: Odorless
melting_point: 522 to 525 °F (NTP, 1992)
density: g/cm³
solubility: 1 to 5 mg/mL at 70.7 °F (NTP, 1992)
vapor_pressure: negligible
Descriptions:
pubchem: Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a bronchodilator agent, a vasodilator agent, a drug metabolite, an anti-asthmatic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an immunomodulator, a muscle relaxant, an anti-inflammatory agent, an adenosine receptor antagonist, a fungal metabolite and a human blood serum metabolite.
chebi: A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea.
chembl: THEOPHYLLINE ANHYDROUS is a protein listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Theophylline, also known as 1,3-dimethylxanthine, is a drug that inhibits phosphodiesterase and blocks adenosine receptors. It is used to treat chronic obstructive pulmonary disease (COPD) and asthma. Its pharmacology is similar to other methylxanthine drugs (e.g., theobromine and caffeine). Trace amounts of theophylline are naturally present in tea, coffee, chocolate, yerba mate, guarana, and kola nut.