1.0 2020-03-10 16:58:24 UTC 2020-04-22 18:55:01 UTC BMDB0095931 BMDB95931 Diadenosine tetraphosphate (PpA)2 a(5')P4(5')a AppppA Bis(5'-adenylyl) diphosphate P1,P4-Bis(5'-adenosyl) tetraphosphate Bis(5'-adenylyl) diphosphoric acid P1,P4-Bis(5'-adenosyl) tetraphosphoric acid Diadenosine tetraphosphoric acid 5',5'''-diadenosine tetraphosphate Adenosine 5'-tetraphosphate, 5'-ester with adenosine Adenosine-(5')-tetraphospho-(5')-adenosine Diadenosine 5',5'''-P1,P4-tetraphosphate P1,P4-Di(adenosin-5'-yl)tetraphosphate P1,P4-Diadenosine-5'-tetraphosphate Ap4a P(1), P(4)-Diadenosine-5'tetraphosphate Diadenosine 5',5'''-P(1),P(4)--tetraphosphate Adenosine(5')tetraphospho(5')adenosine Bis(5'-adenosyl)tetraphosphate P1,P4-Bis(5'-adenosyl)tetraphosphoric acid Diadenosine tetraphosphate p(1),p(4)-Bis(5'-adenosyl) tetraphosphoric acid C20H28N10O19P4 836.387 836.048264812 [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid appppa 5542-28-9 NC1=C2N=CN([C@@H]3O[C@H](COP(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/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 YOAHKNVSNCMZGQ-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 tetraphosphate logp -0.71 ALOGPS logs -2.18 ALOGPS logp -9.5 ChemAxon pka_strongest_acidic 0.59 ChemAxon pka_strongest_basic 4.28 ChemAxon iupac [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid ChemAxon average_mass 836.387 ChemAxon mono_mass 836.048264812 ChemAxon smiles NC1=C2N=CN([C@@H]3O[C@H](COP(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 C20H28N10O19P4 ChemAxon inchi InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ChemAxon inchikey YOAHKNVSNCMZGQ-XPWFQUROSA-N ChemAxon polar_surface_area 433.97 ChemAxon refractivity 166.1 ChemAxon polarizability 66.83 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 22 ChemAxon donor_count 10 ChemAxon physiological_charge -4 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::EiMs 5606 Specdb::MsMs 24482 Specdb::MsMs 24483 Specdb::MsMs 24484 Specdb::MsMs 31040 Specdb::MsMs 31041 Specdb::MsMs 31042 Specdb::MsMs 2779006 Specdb::MsMs 2779007 Specdb::MsMs 2779008 Specdb::MsMs 2902551 Specdb::MsMs 2902552 Specdb::MsMs 2902553 Specdb::NmrOneD 8922 Specdb::NmrOneD 8923 Specdb::NmrOneD 8924 Specdb::NmrOneD 8925 Specdb::NmrOneD 8926 Specdb::NmrOneD 8927 Specdb::NmrOneD 8928 Specdb::NmrOneD 8929 Specdb::NmrOneD 8930 Specdb::NmrOneD 8931 Specdb::NmrOneD 8932 Specdb::NmrOneD 8933 Specdb::NmrOneD 8934 Specdb::NmrOneD 8935 Specdb::NmrOneD 8936 Specdb::NmrOneD 8937 Specdb::NmrOneD 8938 Specdb::NmrOneD 8939 Specdb::NmrOneD 8940 Specdb::NmrOneD 8941 C01260 FDB022492 20402 21706 17422 Ap4A