{"smiles":"CN1C=NC2=C1C(=O)N(C)C(=O)N2C","inchikey":"InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N","kingdom":{"name":"Organic compounds","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide.","chemont_id":"CHEMONTID:0000000","url":"http://classyfire.wishartlab.com/tax_nodes/C0000000"},"superclass":{"name":"Organoheterocyclic compounds","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom.","chemont_id":"CHEMONTID:0000002","url":"http://classyfire.wishartlab.com/tax_nodes/C0000002"},"class":{"name":"Imidazopyrimidines","description":"Organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.","chemont_id":"CHEMONTID:0001797","url":"http://classyfire.wishartlab.com/tax_nodes/C0001797"},"subclass":{"name":"Purines and purine derivatives","description":"Aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.","chemont_id":"CHEMONTID:0000245","url":"http://classyfire.wishartlab.com/tax_nodes/C0000245"},"intermediate_nodes":[],"direct_parent":{"name":"Xanthines","description":"Purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.","chemont_id":"CHEMONTID:0000247","url":"http://classyfire.wishartlab.com/tax_nodes/C0000247"},"alternative_parents":[{"name":"6-oxopurines","description":"Purines that carry a C=O group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.","chemont_id":"CHEMONTID:0001505","url":"http://classyfire.wishartlab.com/tax_nodes/C0001505"},{"name":"Alkaloids and derivatives","description":"Naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.","chemont_id":"CHEMONTID:0000279","url":"http://classyfire.wishartlab.com/tax_nodes/C0000279"},{"name":"Pyrimidones","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.","chemont_id":"CHEMONTID:0000291","url":"http://classyfire.wishartlab.com/tax_nodes/C0000291"},{"name":"N-substituted imidazoles","description":"Heterocyclic compounds containing an imidazole ring substituted at position 1.","chemont_id":"CHEMONTID:0002311","url":"http://classyfire.wishartlab.com/tax_nodes/C0002311"},{"name":"Vinylogous amides","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (\u003eC=C\u003c) moiety.","chemont_id":"CHEMONTID:0003890","url":"http://classyfire.wishartlab.com/tax_nodes/C0003890"},{"name":"Heteroaromatic compounds","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.","chemont_id":"CHEMONTID:0004144","url":"http://classyfire.wishartlab.com/tax_nodes/C0004144"},{"name":"Ureas","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group.","chemont_id":"CHEMONTID:0000517","url":"http://classyfire.wishartlab.com/tax_nodes/C0000517"},{"name":"Lactams","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring).","chemont_id":"CHEMONTID:0000160","url":"http://classyfire.wishartlab.com/tax_nodes/C0000160"},{"name":"Azacyclic compounds","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other.","chemont_id":"CHEMONTID:0004139","url":"http://classyfire.wishartlab.com/tax_nodes/C0004139"},{"name":"Organopnictogen compounds","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table.","chemont_id":"CHEMONTID:0004557","url":"http://classyfire.wishartlab.com/tax_nodes/C0004557"},{"name":"Organooxygen compounds","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom.","chemont_id":"CHEMONTID:0000323","url":"http://classyfire.wishartlab.com/tax_nodes/C0000323"},{"name":"Organonitrogen compounds","description":"Organic compounds containing a nitrogen atom.","chemont_id":"CHEMONTID:0000278","url":"http://classyfire.wishartlab.com/tax_nodes/C0000278"},{"name":"Organic oxides","description":"Organic compounds containing an oxide group.","chemont_id":"CHEMONTID:0003940","url":"http://classyfire.wishartlab.com/tax_nodes/C0003940"},{"name":"Hydrocarbon derivatives","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom.","chemont_id":"CHEMONTID:0004150","url":"http://classyfire.wishartlab.com/tax_nodes/C0004150"}],"molecular_framework":"Aromatic heteropolycyclic compounds","substituents":["Xanthine","Purinone","6-oxopurine","Alkaloid or derivatives","Pyrimidone","Pyrimidine","N-substituted imidazole","Heteroaromatic compound","Vinylogous amide","Imidazole","Azole","Urea","Lactam","Azacycle","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"description":"This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:27732","annotations":["purine alkaloid","trimethylxanthine"]},{"source":"KEGG","source_id":"C07481","annotations":["Purine alkaloids"]},{"source":"META CYC","source_id":"1-3-7-TRIMETHYLXANTHINE","annotations":["a small molecule"]}],"ancestors":["6-oxopurines","Alkaloids and derivatives","Azacyclic compounds","Azoles","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Lactams","N-substituted imidazoles","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Purines and purine derivatives","Purinones","Pyrimidines and pyrimidine derivatives","Pyrimidones","Substituted imidazoles","Ureas","Vinylogous amides","Xanthines"],"predicted_chebi_terms":["oxopurine (CHEBI:25810)","alkaloid (CHEBI:22315)","pyrimidone (CHEBI:38337)","imidazoles (CHEBI:24780)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","ureas (CHEBI:47857)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"predicted_lipidmaps_terms":[],"classification_version":"2.1"}