1.0 2016-09-30 22:43:35 UTC 2020-04-22 15:07:28 UTC BMDB0001282 BMDB01282 Diadenosine hexaphosphate Adenosine 5'-hexaphosphate 5'-ester with adenosine Adenosine-(5')-hexaphospho-(5')-adenosine Ap(6)a AP6a AppppppA Diadenosine 5',5''''-P1,P6-hexaphosphate P1,P6-Di(adenosine-5')hexaphosphate Adenosine 5'-hexaphosphoric acid 5'-ester with adenosine Diadenosine 5',5''''-P1,P6-hexaphosphoric acid P1,P6-Di(adenosine-5')hexaphosphoric acid Diadenosine hexaphosphoric acid Adenosine 5'-(heptahydrogen hexaphosphate) p->5'-ester with adenosine Adenosine 5'-(heptahydrogen hexaphosphate)5'-5'-ester with adenosine P1,P6-Bis(5'-adenosyl)hexaphosphoric acid p(1),p(6)-Bis(5'-adenosyl)hexaphosphoric acid Diadenosine hexaphosphate C20H30N10O25P6 996.3468 995.980925632 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[(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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid AppppppA 56983-23-4 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 PZCFFCOJNXGTIM-XPWFQUROSA-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 diadenosyl hexaphosphate Solid logp 0.26 ALOGPS logs -2.15 ALOGPS logp -10 ChemAxon pka_strongest_acidic 0.28 ChemAxon pka_strongest_basic 5.3 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[(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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid ChemAxon average_mass 996.3468 ChemAxon mono_mass 995.980925632 ChemAxon smiles NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1 ChemAxon formula C20H30N10O25P6 ChemAxon inchi InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ChemAxon inchikey PZCFFCOJNXGTIM-XPWFQUROSA-N ChemAxon polar_surface_area 527.03 ChemAxon refractivity 187.85 ChemAxon polarizability 76.38 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 26 ChemAxon donor_count 12 ChemAxon physiological_charge -6 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 25322 Specdb::MsMs 25323 Specdb::MsMs 25324 Specdb::MsMs 31880 Specdb::MsMs 31881 Specdb::MsMs 31882 Specdb::MsMs 2421213 Specdb::MsMs 2421214 Specdb::MsMs 2421215 Specdb::MsMs 2544814 Specdb::MsMs 2544815 Specdb::MsMs 2544816 Specdb::NmrOneD 9102 Specdb::NmrOneD 9103 Specdb::NmrOneD 9104 Specdb::NmrOneD 9105 Specdb::NmrOneD 9106 Specdb::NmrOneD 9107 Specdb::NmrOneD 9108 Specdb::NmrOneD 9109 Specdb::NmrOneD 9110 Specdb::NmrOneD 9111 Specdb::NmrOneD 9112 Specdb::NmrOneD 9113 Specdb::NmrOneD 9114 Specdb::NmrOneD 9115 Specdb::NmrOneD 9116 Specdb::NmrOneD 9117 Specdb::NmrOneD 9118 Specdb::NmrOneD 9119 Specdb::NmrOneD 9120 Specdb::NmrOneD 9121 C20190 FDB022533 110267 123694 B6P 63689 Sawai, Hiroaki; Inaba, Toshiko; Hirano, Atsushi; Wakai, Hiromichi; Shimazu, Masamitsu. Magnesium(II) ion-mediated conversion of mono- and oligonucleotides to 5'-polyphosphates in aqueous solution. Tetrahedron Letters (1993), 34(30), 4801-4.