1.0 2016-09-30 22:46:04 UTC 2020-04-22 15:08:14 UTC BMDB0001444 BMDB01444 Adenosine octaphosphate Adenosine octaphosphoric acid {[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}[({[({[({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinate C20H32N10O31P8 1156.305 1155.913590274 {[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}[({[({[({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid Ap8A [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O InChI=1S/C20H32N10O31P8/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(53-19)1-51-62(35,36)55-64(39,40)57-66(43,44)59-68(47,48)61-69(49,50)60-67(45,46)58-65(41,42)56-63(37,38)52-2-8-12(32)14(34)20(54-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13-,14-,19-,20-/m1/s1 KNWWPGOAVAWQPI-LSZNOLIESA-N belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Organic compounds Nucleosides, nucleotides, and analogues (5'->5')-dinucleotides (5'->5')-dinucleotides 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine nucleotide sugars Purine ribonucleoside monophosphates Purine ribonucleoside polyphosphates Secondary alcohols Tetrahydrofurans (5'->5')-dinucleotide 6-aminopurine Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole 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 phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine nucleotide sugar Purine ribonucleoside monophosphate Purine ribonucleoside polyphosphate Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds Solid logp 1.08 ALOGPS logs -2.13 ALOGPS logp -6.4 ChemAxon pka_strongest_acidic 0.1 ChemAxon iupac {[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}[({[({[({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid ChemAxon average_mass 1156.305 ChemAxon mono_mass 1155.913590274 ChemAxon smiles [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O ChemAxon formula C20H32N10O31P8 ChemAxon inchi InChI=1S/C20H32N10O31P8/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(53-19)1-51-62(35,36)55-64(39,40)57-66(43,44)59-68(47,48)61-69(49,50)60-67(45,46)58-65(41,42)56-63(37,38)52-2-8-12(32)14(34)20(54-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13-,14-,19-,20-/m1/s1 ChemAxon inchikey KNWWPGOAVAWQPI-LSZNOLIESA-N ChemAxon polar_surface_area 620.09 ChemAxon refractivity 209.6 ChemAxon polarizability 85.25 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 30 ChemAxon donor_count 14 ChemAxon physiological_charge -8 ChemAxon formal_charge 0 ChemAxon number_of_rings 6 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1311073 Specdb::MsMs 1311074 Specdb::MsMs 1311075 Specdb::MsMs 1425556 Specdb::MsMs 1425557 Specdb::MsMs 1425558