{"id":1164,"npaid":"NPA001164","original_name":"2'-amino-2'-deoxyadenosine","mol_formula":"C10H14N6O3","mol_weight":"266.2610","exact_mass":"266.1127","inchikey":"CQKMBZHLOYVGHW-QYYRPYCUSA-N","smiles":"C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N","cluster_id":788,"node_id":36,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1","m_plus_h":"267.1200","m_plus_na":"289.1019","origin_reference":{"doi":"10.7164/antibiotics.32.1367","pmid":317287,"authors":"Matsuyama, K; Takahashi, Y; Yamashita, M; Hirano, A; Omura, S","title":"2'-Amino-2'-deoxyadenosine produced by a strain of Actinomadura","journal":"Journal of Antibiotics","year":1979,"volume":"32","issue":"12","pages":"1367-1369"},"origin_organism":{"id":902,"type":"Bacterium","genus":"Actinomadura","species":"sp. No SA-4427","taxon":{"id":217,"name":"Actinomadura","rank":"genus","taxon_db":"lpsn","external_id":"517407","ncbi_id":1988,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":215,"name":"Thermomonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2012}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.32.1367","structure_smiles":"C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001484"},{"external_db_name":"npmrd","external_db_code":"NP0020829"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000479","name":"Purine nucleosides","chemont_id":"CHEMONTID:0000479","description":"Compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety."},"smiles":"N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N=CN=C2N","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=CQKMBZHLOYVGHW-QYYRPYCUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002177","name":"Purine 2'-deoxyribonucleosides","chemont_id":"CHEMONTID:0002177","description":"Compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2."},"ancestors":["1,2-aminoalcohols","6-aminopurines","Alcohols and polyols","Alkanolamines","Amines","Aminopyrimidines and derivatives","Azacyclic compounds","Azoles","Carbohydrates and carbohydrate conjugates","Chemical entities","Diazines","Glycosyl compounds","Glycosylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Imidolactams","Monoalkylamines","N-substituted imidazoles","Nucleosides, nucleotides, and analogues","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Primary alcohols","Primary amines","Purine 2'-deoxyribonucleosides","Purine nucleosides","Purines and purine derivatives","Pyrimidines and pyrimidine derivatives","Secondary alcohols","Substituted imidazoles","Tetrahydrofurans"],"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. The ribose or deoxyribose moiety bears at least a phosphate group in case of nucleotides."},"description":"This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.","substituents":["Purine 2'-deoxyribonucleoside","Glycosyl compound","N-glycosyl compound","6-aminopurine","Imidazopyrimidine","Purine","Aminopyrimidine","N-substituted imidazole","Pyrimidine","Imidolactam","Tetrahydrofuran","Azole","Imidazole","Heteroaromatic compound","Secondary alcohol","1,2-aminoalcohol","Organoheterocyclic compound","Azacycle","Oxacycle","Organic nitrogen compound","Primary aliphatic amine","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Organopnictogen compound","Primary alcohol","Organic oxygen compound","Amine","Primary amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002177","name":"Purine 2'-deoxyribonucleosides","chemont_id":"CHEMONTID:0002177","description":"Compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002203","name":"Glycosylamines","chemont_id":"CHEMONTID:0002203","description":"Compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether)."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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":["N-glycosyl compound (CHEBI:21731)","6-aminopurines (CHEBI:20706)","aminopyrimidine (CHEBI:38338)","imidazoles (CHEBI:24780)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","amino alcohol (CHEBI:22478)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","purine 2'-deoxyribonucleoside (CHEBI:19254)","nucleobase-containing molecular entity (CHEBI:61120)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","azole (CHEBI:68452)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","purine nucleoside (CHEBI:26394)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Purine nucleosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Nucleosides"]}}