1.0 2016-09-30 22:46:13 UTC 2020-04-22 15:08:16 UTC BMDB0001454 BMDB01454 Guanosine tetraphosphate adenosine a(5')P4(5')g Guanosine tetraphosphoric acid adenosine Guanosine 5'-(pentahydrogen tetraphosphate), 5'->3'-ester with adenosine AP4g Adenosine 5'-P(1)-tetraphosphate-P(4)-5'''-guanosine p(1)-(5'-Adenosyl),p(4)-(5'-guanosyl) tetraphosphoric acid C20H28N10O20P4 852.3864 852.043179434 {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-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})phosphinic acid [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid 100849-67-0 NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 SJXJAXXRDJWRCR-INFSMZHSSA-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 6-oxopurines Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hypoxanthines 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 Pyrimidones Secondary alcohols Tetrahydrofurans Vinylogous amides (5'->5')-dinucleotide 6-aminopurine 6-oxopurine Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hypoxanthine 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 Pyrimidone Secondary alcohol Tetrahydrofuran Vinylogous amide Aromatic heteropolycyclic compounds adenosine 5'-phosphate guanosine 5'-phosphate purine ribonucleoside 5'-tetraphosphate Solid logp -0.40 ALOGPS logs -2.12 ALOGPS logp -8.4 ChemAxon pka_strongest_acidic 0.6 ChemAxon pka_strongest_basic 5 ChemAxon iupac {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-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})phosphinic acid ChemAxon average_mass 852.3864 ChemAxon mono_mass 852.043179434 ChemAxon smiles NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O ChemAxon formula C20H28N10O20P4 ChemAxon inchi InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 ChemAxon inchikey SJXJAXXRDJWRCR-INFSMZHSSA-N ChemAxon polar_surface_area 449.65 ChemAxon refractivity 167.1 ChemAxon polarizability 68.66 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 23 ChemAxon donor_count 11 ChemAxon physiological_charge -3 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 3412 Specdb::MsMs 178107 Specdb::MsMs 178108 Specdb::MsMs 178109 Specdb::MsMs 180423 Specdb::MsMs 180424 Specdb::MsMs 180425 Specdb::MsMs 2460970 Specdb::MsMs 2460971 Specdb::MsMs 2460972 Specdb::MsMs 2477264 Specdb::MsMs 2477265 Specdb::MsMs 2477266 Specdb::NmrOneD 147780 Specdb::NmrOneD 147781 Specdb::NmrOneD 147782 Specdb::NmrOneD 147783 Specdb::NmrOneD 147784 Specdb::NmrOneD 147785 Specdb::NmrOneD 147786 Specdb::NmrOneD 147787 Specdb::NmrOneD 147788 Specdb::NmrOneD 147789 Specdb::NmrOneD 147790 Specdb::NmrOneD 147791 Specdb::NmrOneD 147792 Specdb::NmrOneD 147793 Specdb::NmrOneD 147794 Specdb::NmrOneD 147795 Specdb::NmrOneD 147796 Specdb::NmrOneD 147797 Specdb::NmrOneD 147798 Specdb::NmrOneD 147799 FDB022633 8947177 10771862 52968