1.0 2016-09-30 22:46:26 UTC 2020-04-22 15:08:20 UTC BMDB0001472 BMDB01472 Guanosine pentaphosphate adenosine Guanosine pentaphosphoric acid adenosine P1-(5'-Adenosyl)-P5-(5'-guanosyl) pentaphosphate ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinate C20H29N10O23P5 932.3663 932.009509844 {[(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}(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]oxy(hydroxy)phosphoryl}oxy)phosphinic acid 56983-24-5 NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](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/C20H29N10O23P5/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(48-18)1-46-54(36,37)50-56(40,41)52-58(44,45)53-57(42,43)51-55(38,39)47-2-7-11(32)13(34)19(49-7)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)(H,44,45)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 CNMILLPGDWDFCZ-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 Solid logp 0.11 ALOGPS logs -2.02 ALOGPS logp -9.5 ChemAxon pka_strongest_acidic 0.42 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}(hydroxy)phosphoryl)oxy]phosphinic acid ChemAxon average_mass 932.3663 ChemAxon mono_mass 932.009509844 ChemAxon smiles NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](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 C20H29N10O23P5 ChemAxon inchi InChI=1S/C20H29N10O23P5/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(48-18)1-46-54(36,37)50-56(40,41)52-58(44,45)53-57(42,43)51-55(38,39)47-2-7-11(32)13(34)19(49-7)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)(H,44,45)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 ChemAxon inchikey CNMILLPGDWDFCZ-INFSMZHSSA-N ChemAxon polar_surface_area 496.18 ChemAxon refractivity 177.97 ChemAxon polarizability 72.87 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 25 ChemAxon donor_count 12 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 293683 Specdb::MsMs 293684 Specdb::MsMs 293685 Specdb::MsMs 334201 Specdb::MsMs 334202 Specdb::MsMs 334203 Specdb::MsMs 2382929 Specdb::MsMs 2382930 Specdb::MsMs 2382931 Specdb::MsMs 2582270 Specdb::MsMs 2582271 Specdb::MsMs 2582272 Specdb::NmrOneD 96178 Specdb::NmrOneD 96179 Specdb::NmrOneD 96180 Specdb::NmrOneD 96181 Specdb::NmrOneD 96182 Specdb::NmrOneD 96183 Specdb::NmrOneD 96184 Specdb::NmrOneD 96185 Specdb::NmrOneD 96186 Specdb::NmrOneD 96187 Specdb::NmrOneD 96188 Specdb::NmrOneD 96189 Specdb::NmrOneD 96190 Specdb::NmrOneD 96191 Specdb::NmrOneD 96192 Specdb::NmrOneD 96193 Specdb::NmrOneD 96194 Specdb::NmrOneD 96195 Specdb::NmrOneD 96196 Specdb::NmrOneD 96197 5254634 6852180 FDB022643