{"id":18381,"npaid":"NPA018381","original_name":"Aristeromycin","mol_formula":"C11H15N5O3","mol_weight":"265.2730","exact_mass":"265.1175","inchikey":"UGRNVLGKAGREKS-GCXDCGAKSA-N","smiles":"C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CN=C3N)O)O)CO","cluster_id":6041,"node_id":36,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1","m_plus_h":"266.1248","m_plus_na":"288.1067","origin_reference":{"doi":"10.1248/cpb.20.940","pmid":null,"authors":"KISHI, TOYOKAZU; MUROI, MASAYUKI; KUSAKA, TAIKI; NISHIKAWA, MASAO; KAMIYA, KAZUHIDE; MIZUNO, KOMEI","title":"The structure of aristeromycin","journal":"Chemical and Pharmaceutical Bulletin","year":1972,"volume":"20","issue":"5","pages":"940-946"},"origin_organism":{"id":5320,"type":"Bacterium","genus":"Streptomyces","species":"citricolor","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.20.940","structure_smiles":"C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CN=C3N)O)O)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001514"},{"external_db_name":"mibig","external_db_code":"BGC0002435"},{"external_db_name":"npmrd","external_db_code":"NP0062278"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003737","name":"Nucleoside and nucleotide analogues","chemont_id":"CHEMONTID:0003737","description":"Analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others."},"smiles":"Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","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."},"inchikey":"InChIKey=UGRNVLGKAGREKS-GCXDCGAKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003738","name":"Cyclopentyl nucleosides","chemont_id":"CHEMONTID:0003738","description":"Nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 2- or the 3- position with either a purine or pyrimidine base."},"ancestors":["1,3-substituted cyclopentyl nucleosides","1,3-substituted cyclopentyl purine nucleosides","6-aminopurines","Alcohols and polyols","Amines","Aminopyrimidines and derivatives","Azacyclic compounds","Azoles","Chemical entities","Cyclic alcohols and derivatives","Cyclopentanols","Cyclopentyl nucleosides","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Imidolactams","N-substituted imidazoles","Nucleoside and nucleotide analogues","Nucleosides, nucleotides, and analogues","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary alcohols","Primary amines","Purines and purine derivatives","Pyrimidines and pyrimidine derivatives","Secondary alcohols","Substituted imidazoles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000289","name":"Nucleosides, nucleotides, and analogues","chemont_id":"CHEMONTID:0000289","description":"Compounds containing a nucleobase linked to a ribose or deoxyribose sugar via a beta-glycosidic linkage. 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These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base.","substituents":["1,3-substituted cyclopentyl purine nucleoside","6-aminopurine","Imidazopyrimidine","Purine","Aminopyrimidine","Cyclopentanol","N-substituted imidazole","Pyrimidine","Imidolactam","Azole","Cyclic alcohol","Imidazole","Heteroaromatic compound","Secondary alcohol","Azacycle","Organoheterocyclic compound","Primary alcohol","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Hydrocarbon derivative","Amine","Organopnictogen compound","Alcohol","Organic nitrogen compound","Primary amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003718","name":"1,3-substituted cyclopentyl purine nucleosides","chemont_id":"CHEMONTID:0003718","description":"Nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003740","name":"1,3-substituted cyclopentyl nucleosides","chemont_id":"CHEMONTID:0003740","description":"Nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine or pyrimidine base."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002987","name":"6-aminopurines","chemont_id":"CHEMONTID:0002987","description":"Purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001262","name":"Aminopyrimidines and derivatives","chemont_id":"CHEMONTID:0001262","description":"Organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002311","name":"N-substituted imidazoles","chemont_id":"CHEMONTID:0002311","description":"Heterocyclic compounds containing an imidazole ring substituted at position 1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003886","name":"Imidolactams","chemont_id":"CHEMONTID:0003886","description":"Cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002938","name":"Cyclopentanols","chemont_id":"CHEMONTID:0002938","description":"Compounds containing a cyclopentane ring that carries an alcohol group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["6-aminopurines (CHEBI:20706)","aminopyrimidine (CHEBI:38338)","imidazoles (CHEBI:24780)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","cyclopentanols (CHEBI:23495)","organic aromatic compound (CHEBI:33659)","organic hydroxy compound (CHEBI:33822)","organonitrogen heterocyclic compound (CHEBI:38101)","primary amine (CHEBI:32877)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","purines (CHEBI:26401)","nucleoside analogue (CHEBI:60783)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","secondary alcohol (CHEBI:35681)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","nucleobase-containing molecular entity (CHEBI:61120)","carbohydrate derivative (CHEBI:63299)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Purine nucleosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Nucleosides"]}}