Compound: Acefylline
SMILES: O=c1n(c(=O)c2n(CC(=O)O)cnc2n1C)C
InChIKey: HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Synonyms: Acefylline, Theophylline-7-acetic acid, 652-37-9, Acephylline, Theophyllineacetic acid, 7-(Carboxymethyl)theophylline, 7-Theophyllineacetic acid, 7-Theophyllinylacetic acid, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid, caffeine carboxylic acid, Doxophylline metabolite m2, M494UE2YEP, NSC-52996, DTXSID6057796, 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid, DTXCID7031585, NSC52996, 2-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate, RefChem:108749, 211-490-2, MFCD00022832, 1,3-Dimethylxanthine-7-acetic acid, NSC 52996, 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid, Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid, 2-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-7-Yl)Acetic Acid, 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid, CHEMBL70246, Carboxymethyltheophylline, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetic acid, 7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, STENOFILLINA, Theophyllin-7-ylacetic acid, 7-Theophyllinessigsaeure, 7-Theophyllinylessigsaeure, EINECS 211-490-2, UNII-M494UE2YEP, acephy, BRN 0279221, Acide theophylline-ethanoique-7 [French], 2-(1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid, Aminodal;, Acide theophylline-ethanoique-7, 2-[1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl]acetic Acid, Aminodal (Salt/Mix), Acefylline (Standard), Theophylline-acetic acid, ACEFYLLINE [MI], Acepifylline (Salt/Mix), theophylline 7-acetic acid, EC 211-490-2, ACEFYLLINE [WHO-DD], Theophylline-7-acetic acid;, Oprea1_398884, 5-26-14-00088 (Beilstein Handbook Reference), MLS001032052, SCHEMBL308514, 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid, orb1306111, CHEBI:94615, HY-B1505R, HMS3714E15, HMS3885C16, Acefylline sodium salt (Salt/Mix), HY-B1505, Tox21_113765, BBL027883, BDBM50113248, EBC-12312, SBB040570, STK801809, 1,3-Dimethylxanthin-7-ylacetic acid;, AKOS000120359, CCG-106578, CS-7963, DB13573, FT28197, NCGC00253638-01, CAS-652-37-9, SMR000718632, SY048346, Theophylline-7-Acetic Acid (Acephylline), TS-00694, DB-054784, NS00001826, S3988, ST50109356, T2941, EN300-20362, Theophylline-7-acetic acid, >=99.0% (T), D82360, AF-684/00246037, F037330, SR-01000898401, 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid, Q4673059, SR-01000898401-2, BRD-K44004064-001-07-3, F0849-4607, Z104477882, Acefylline;Theophyllineacetic acid; Theophylline-7-acetic acid, Theophilline-7-acetic acid (1,3-Dimethylxantine-7-acetic acid), 7H-Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid #, (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid, 1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXOPURINE-7-ACETIC A, 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)aceticacid, 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;Theophyllin-7-ylacetic acid;Caffeine Carboxylic Acid
Theoretical properties:
molecular_formula: C9H10N4O4
molecular_weight: 238.20 g/mol
exact_mass: 238.07020481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 95.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid is an oxopurine.
chembl: ACEFYLLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Acefylline (INN), also known as 7-theophyllineacetic acid, is a stimulant drug of the xanthine chemical class. It acts as an adenosine receptor antagonist. It is combined with diphenhydramine in the pharmaceutical preparation etanautine to help offset diphenhydramine induced drowsiness.
A silanol–mannuronic acid conjugate of acefylline, acefylline methylsilanol mannuronate (INCI; trade name Xantalgosil C) is marketed as a lipolytic phosphodiesterase inhibitor. It is used as an ingredient in cosmeceuticals for the treatment of cellulite and as a skin conditioner.