1.0 2016-09-30 22:32:22 UTC 2020-05-21 16:26:52 UTC BMDB0000536 BMDB00536 Adenylsuccinic acid Adenylosuccinate Adenylosuccinic acid Aspartyl adenylate N6-(1,2-Dicarboxyethyl)-AMP Aspartyl adenylic acid Adenylsuccinate 6-Succino-5'-adenylate 6-Succino-5'-adenylic acid Adenyl-succinic acid D-Ribofuranosyl)-9H-purin-6-yl] D-Ribofuranosyl-9H-purin-6-yl) mono(dihydrogen phosphate) (ester) N(6)-(1,2-Dicarboxyethyl)-AMP Succinyl AMP Succinyladenosine 5'-monophosphate Succinyladenosine monophosphorate Succinyladenosine monophosphoric acid C14H18N5O11P 463.2934 463.074042955 2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid adenylosuccinate 19046-78-7 O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1 OFBHPPMPBOJXRT-DPXQIYNJSA-N belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside monophosphates 1,2-diols 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 Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organopnictogen compounds Oxacyclic compounds Pentose phosphates Secondary alcohols Secondary alkylarylamines Tetrahydrofurans 1,2-diol 6-alkylaminopurine 6-aminopurine Alcohol Alkyl phosphate 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 Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Purine Purine ribonucleoside monophosphate Pyrimidine Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Tetrahydrofuran Aromatic heteropolycyclic compounds purine ribonucleoside 5'-monophosphate Solid logp -1.96 ALOGPS logs -2.29 ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 1.22 ChemAxon pka_strongest_basic 3.81 ChemAxon iupac 2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid ChemAxon average_mass 463.2934 ChemAxon mono_mass 463.074042955 ChemAxon smiles O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O ChemAxon formula C14H18N5O11P ChemAxon inchi InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1 ChemAxon inchikey OFBHPPMPBOJXRT-DPXQIYNJSA-N ChemAxon polar_surface_area 246.68 ChemAxon refractivity 96.18 ChemAxon polarizability 39.57 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge -4 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 Aspartate Metabolism SMP0087165 Purine Metabolism SMP0087239 Specdb::NmrTwoD 1354 Specdb::MsMs 758 Specdb::MsMs 759 Specdb::MsMs 760 Specdb::MsMs 180210 Specdb::MsMs 180211 Specdb::MsMs 180212 Specdb::MsMs 182544 Specdb::MsMs 182545 Specdb::MsMs 182546 Specdb::CMs 20648 Specdb::CMs 37605 Specdb::NmrOneD 1410 Specdb::NmrOneD 287595 Specdb::NmrOneD 287596 Specdb::NmrOneD 287597 Specdb::NmrOneD 287598 Specdb::NmrOneD 287599 Specdb::NmrOneD 287600 Specdb::NmrOneD 287601 Specdb::NmrOneD 287602 Specdb::NmrOneD 287603 Specdb::NmrOneD 287604 Specdb::NmrOneD 287605 Specdb::NmrOneD 287606 Specdb::NmrOneD 287607 Specdb::NmrOneD 287608 Specdb::NmrOneD 287609 Specdb::NmrOneD 287610 Specdb::NmrOneD 287611 Specdb::NmrOneD 287612 Specdb::NmrOneD 287613 Specdb::NmrOneD 287614 FDB022101 389122 15919 440122 C03794 C00007229 Adenylosuccinate 5521 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. BMDBP00495 Adenylosuccinate synthetase isozyme 1 A5PJR4 ADSS1 Enzyme BMDBP00525 Adenylosuccinate synthetase isozyme 2 A7MBG0 ADSS2 Enzyme BMDBP00935 Adenylosuccinate lyase A3KN12 ADSL Enzyme