1.0 2016-09-30 23:22:38 UTC 2020-04-22 15:17:38 UTC BMDB0006502 BMDB06502 P1,P4-Bis(5'-adenosyl) tetraphosphate P1,P4-Bis(5'-adenosyl) tetraphosphoric acid a(5')P4(5')a Adenosine(5')tetraphospho(5')adenosine Bis(5'-adenylyl) diphosphate p(1),p(4)-Bis(5'-adenosyl) tetraphosphate Diadenosine 5',5'''-p(1),p(4)--tetraphosphate Ap4a AppppA p(1), p(4)-Diadenosine-5'tetraphosphate Diadenosine tetraphosphate Bis(5'-adenosyl)tetraphosphate [({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinate p(1),p(4)-Bis(5'-adenosyl) tetraphosphoric acid C20H28N10O19P4 836.39 836.048266714 [({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid {[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy)phosphinic acid NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O 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) YOAHKNVSNCMZGQ-UHFFFAOYSA-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 -0.71 ALOGPS logs -2.18 ALOGPS logp -9.5 ChemAxon pka_strongest_acidic 0.59 ChemAxon pka_strongest_basic 4.28 ChemAxon iupac [({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid ChemAxon average_mass 836.39 ChemAxon mono_mass 836.048266714 ChemAxon smiles NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O 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) ChemAxon inchikey YOAHKNVSNCMZGQ-UHFFFAOYSA-N ChemAxon polar_surface_area 433.97 ChemAxon refractivity 166.1 ChemAxon polarizability 67.27 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::MsMs 1277254 Specdb::MsMs 1277255 Specdb::MsMs 1277256 Specdb::MsMs 1392172 Specdb::MsMs 1392173 Specdb::MsMs 1392174 Specdb::MsMs 2839452 Specdb::MsMs 2839453 Specdb::MsMs 2839454 Specdb::MsMs 2868987 Specdb::MsMs 2868988 Specdb::MsMs 2868989 Specdb::NmrOneD 74632 Specdb::NmrOneD 74633 Specdb::NmrOneD 74634 Specdb::NmrOneD 74635 Specdb::NmrOneD 74636 Specdb::NmrOneD 74637 Specdb::NmrOneD 74638 Specdb::NmrOneD 74639 Specdb::NmrOneD 74640 Specdb::NmrOneD 74641 Specdb::NmrOneD 74642 Specdb::NmrOneD 74643 Specdb::NmrOneD 74644 Specdb::NmrOneD 74645 Specdb::NmrOneD 74646 Specdb::NmrOneD 74647 Specdb::NmrOneD 74648 Specdb::NmrOneD 74649 Specdb::NmrOneD 74650 Specdb::NmrOneD 74651 FDB023944 189 194 1484745