Compound: DOXOFYLLINE
SMILES: O=c1n(c(=O)c2n(CC3OCCO3)cnc2n1C)C
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Synonyms: DOXOFYLLINE, 69975-86-6, Doxophylline, Dioxyfilline, Ansimar, Ventax, Doxofilina, Doxofyllinum, Synasma, ABC 12/3, 7-(1,3-Dioxolan-2-ylmethyl)theophylline, ABC-12/3, DTXSID7022968, MPM23GMO7Z, NSC-759645, CHEBI:94714, 1H-Purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-, DTXCID002968, TMDO, 7-[(1,3-dioxolan-2-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, doxofillina, 2-(7'-theophyllinemethyl)1,3-dioxolane, 7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, RefChem:590414, R03DA11, 274-239-6, Maxivent, 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione, MFCD00865218, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione, 7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, NCGC00159330-02, 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-1H-purine-2,6-dione, Doxofylline [USAN:INN], Doxofilina [INN-Spanish], Doxofyllinum [INN-Latin], 7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, CAS-69975-86-6, SR-01000789760, EINECS 274-239-6, UNII-MPM23GMO7Z, BRN 0561195, 2-(7'-Theophyllinemethyl)-1,3-dioxolane, Ansimar;, 7-[(1,3-Dioxolan-2-yl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Maxivent (TN), 2-(7'-Teofillinmetil)-1,3-diossolano [Italian], 7UH, DO-309, 2-(7'-Teofillinmetil)-1,3-diossolano, Doxofylline (Standard), DOXOFYLLINE [MI], DOXOFYLLINE [INN], Doxofylline (USAN/INN), DOXOFYLLINE [USAN], Theophylline, 7-(1,3-dioxolan-2-ylmethyl)-, Epitope ID:613426, 1H-Purine-2,6-dione, 3,7-dihydro-7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-, 7-(1,3-Dioxolon-2-ylmethyl)-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-purindion, DOXOFYLLINE [MART.], SCHEMBL37963, DOXOFYLLINE [WHO-DD], 5-26-14-00120 (Beilstein Handbook Reference), MLS001214637, orb1310571, orb2300187, orb3141377, CHEMBL1527608, Doxofylline - Bio-X trade mark, Doxofylline, >=98% (HPLC), HY-B0004R, HMS2090E04, HMS2877P10, HMS3652H03, HMS3714M21, HMS3885B09, HMS5082M22, Pharmakon1600-01502358, ABC-1213, HY-B0004, MSK10637, Tox21 111577, Tox21_111577, BBL012263, NSC759645, s4164, STK735429, AKOS005535592, Tox21_111577_1, AC-3492, CCG-213050, CS-8019, DB09273, DS-7424, FD65012, NSC 759645, NCGC00159330-03, NCGC00159330-04, NCGC00159330-10, BD164389, SMR000543614, SY053230, D4302, NS00036989, SW199176-2, D03898, D90272, AB00828111-06, AB00828111_07, AB00828111_08, L001990, Q425887, 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethylxanthine, SR-01000789760-2, SR-01000789760-3, BRD-K70507123-001-08-9, BRD-K70507123-001-09-7
Theoretical properties:
molecular_formula: C11H14N4O4
molecular_weight: 266.25 g/mol
exact_mass: 266.10150494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 76.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Insoluble
Descriptions:
pubchem: Doxofylline is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an anti-asthmatic drug and an antitussive. It is functionally related to a 7H-xanthine.
chebi: An oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma.
chembl: DOXOFYLLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Doxofylline (also known as doxophylline) is a phosphodiesterase inhibiting bronchodilator used in the treatment of chronic respiratory diseases such as asthma and COPD. Like theophylline, it is a xanthine derivative.