1.0 2016-09-30 22:38:32 UTC 2020-05-11 20:38:17 UTC BMDB0000912 BMDB00912 Succinyladenosine (S)-N-(1,2-Dicarboxyethyl)-adenosine 6-(1,2-Dicarboxyethylamino)-9-beta-D-ribofuranosylpurine N-(9-beta-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartic acid N-9-Ribofuranosyl-9H-purin-6-yl-aspartic acid Succinoadenosine 6-(1,2-Dicarboxyethylamino)-9-b-D-ribofuranosylpurine 6-(1,2-Dicarboxyethylamino)-9-β-D-ribofuranosylpurine N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartate N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartic acid N-(9-beta-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartate N-(9-Β-D-ribofuranosyl-9H-purin-6-yl)-L-aspartate N-(9-Β-D-ribofuranosyl-9H-purin-6-yl)-L-aspartic acid N-9-Ribofuranosyl-9H-purin-6-yl-aspartate 6-(1,2-Dicarboxyethylamino)-9-beta-delta-ribofuranosylpurine N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-aspartate N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-aspartic acid C14H17N5O8 383.3135 383.107712545 (2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid atp - adenosine triphosphate 4542-23-8 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12 InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 VKGZCEJTCKHMRL-VWJPMABRSA-N belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 6-alkylaminopurines Amino acids Aminopyrimidines and derivatives Aspartic acid and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams L-alpha-amino acids N-substituted imidazoles Organic oxides Organopnictogen compounds Oxacyclic compounds Pentoses Primary alcohols Secondary alcohols Secondary alkylarylamines Tetrahydrofurans 6-alkylaminopurine 6-aminopurine Alcohol Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Aspartic acid or derivatives Azacycle Azole Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam L-alpha-amino acid Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Primary alcohol Purine Purine nucleoside Pyrimidine Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Tetrahydrofuran Aromatic heteropolycyclic compounds L-aspartic acid derivative adenosines amino dicarboxylic acid Solid melting_point 233 - 238 °C logp -1.32 ALOGPS logs -1.70 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 3.14 ChemAxon pka_strongest_basic 4.58 ChemAxon iupac (2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid ChemAxon average_mass 383.3135 ChemAxon mono_mass 383.107712545 ChemAxon smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12 ChemAxon formula C14H17N5O8 ChemAxon inchi InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 ChemAxon inchikey VKGZCEJTCKHMRL-VWJPMABRSA-N ChemAxon polar_surface_area 200.15 ChemAxon refractivity 85.3 ChemAxon polarizability 34.83 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 55317 Specdb::MsMs 55318 Specdb::MsMs 55319 Specdb::MsMs 110448 Specdb::MsMs 110449 Specdb::MsMs 110450 Specdb::MsMs 3039451 Specdb::MsMs 3039452 Specdb::MsMs 3039453 Specdb::MsMs 3100603 Specdb::MsMs 3100604 Specdb::MsMs 3100605 Specdb::NmrOneD 7962 Specdb::NmrOneD 7963 Specdb::NmrOneD 7964 Specdb::NmrOneD 7965 Specdb::NmrOneD 7966 Specdb::NmrOneD 7967 Specdb::NmrOneD 7968 Specdb::NmrOneD 7969 Specdb::NmrOneD 7970 Specdb::NmrOneD 7971 Specdb::NmrOneD 7972 Specdb::NmrOneD 7973 Specdb::NmrOneD 7974 Specdb::NmrOneD 7975 Specdb::NmrOneD 7976 Specdb::NmrOneD 7977 Specdb::NmrOneD 7978 Specdb::NmrOneD 7979 Specdb::NmrOneD 7980 Specdb::NmrOneD 7981 Specdb::CMs 22645 Specdb::CMs 37840 Specdb::CMs 136601 Specdb::CMs 144335 Specdb::CMs 1081376 Specdb::CMs 1081378 Specdb::CMs 1081380 Specdb::CMs 1081382 Specdb::CMs 1081384 Specdb::CMs 1081386 Specdb::CMs 1081388 Specdb::CMs 1081390 Specdb::CMs 1081392 Specdb::CMs 1081394 Specdb::CMs 1081396 Specdb::CMs 1081397 Specdb::CMs 1081399 Specdb::CMs 1081401 Specdb::CMs 1081403 Specdb::CMs 1081405 Specdb::CMs 1081407 Specdb::CMs 1081409 Specdb::CMs 1081411 Specdb::CMs 1081413 Specdb::CMs 1081414 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022314 17216022 20849086 71169 5867 Buck, Ildiko; Reese, Colin B. An unambiguous synthesis of adenylosuccinic acid and its constituent nucleoside. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1990), (11), 2937-42.