1.0 2016-09-30 22:43:58 UTC 2020-04-22 15:07:35 UTC BMDB0001312 BMDB01312 Diadenosine diphosphate Diadenosine diphosphoric acid Diadenosine pyrophosphate Diadenosine-5',5'-pyrophosphate P(1),P(2)-Di(adenosine 5'-)diphosphate P(1),P(2)-Diadenosine-5'-pyrophosphate {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinate AppA p(1),p(2)- Di(adenosine 5'-)diphosphate C20H26N10O13P2 676.4272 676.115603992 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid 14938-28-4 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1 FHISWBUCBBVWGG-SNESVTBZSA-N belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage. Organic compounds Nucleosides, nucleotides, and analogues (3'->5')-dinucleotides and analogues (3'->5')-dinucleotides (3'->5')-dinucleotides 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary alcohols Primary amines Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates Ribonucleoside 3'-phosphates Secondary alcohols Tetrahydrofurans (3'->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 Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary alcohol Primary amine Purine Purine ribonucleoside diphosphate Purine ribonucleoside monophosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds Solid logp -1.76 ALOGPS logs -2.18 ALOGPS logp -8 ChemAxon pka_strongest_acidic 1.84 ChemAxon pka_strongest_basic 5.29 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid ChemAxon average_mass 676.4272 ChemAxon mono_mass 676.115603992 ChemAxon smiles NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1 ChemAxon formula C20H26N10O13P2 ChemAxon inchi InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1 ChemAxon inchikey FHISWBUCBBVWGG-SNESVTBZSA-N ChemAxon polar_surface_area 340.91 ChemAxon refractivity 144.36 ChemAxon polarizability 58.41 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 18 ChemAxon donor_count 8 ChemAxon physiological_charge -2 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 318124 Specdb::MsMs 318125 Specdb::MsMs 318126 Specdb::MsMs 364816 Specdb::MsMs 364817 Specdb::MsMs 364818 Specdb::MsMs 2338785 Specdb::MsMs 2338786 Specdb::MsMs 2338787 Specdb::MsMs 2623967 Specdb::MsMs 2623968 Specdb::MsMs 2623969 Specdb::NmrOneD 9162 Specdb::NmrOneD 9163 Specdb::NmrOneD 9164 Specdb::NmrOneD 9165 Specdb::NmrOneD 9166 Specdb::NmrOneD 9167 Specdb::NmrOneD 9168 Specdb::NmrOneD 9169 Specdb::NmrOneD 9170 Specdb::NmrOneD 9171 Specdb::NmrOneD 9172 Specdb::NmrOneD 9173 Specdb::NmrOneD 9174 Specdb::NmrOneD 9175 Specdb::NmrOneD 9176 Specdb::NmrOneD 9177 Specdb::NmrOneD 9178 Specdb::NmrOneD 9179 Specdb::NmrOneD 9180 Specdb::NmrOneD 9181 Specdb::CMs 23516 Specdb::CMs 715027 Specdb::CMs 715028 Specdb::CMs 715029 Specdb::CMs 715030 Specdb::CMs 715031 Specdb::CMs 715032 Specdb::CMs 715033 Specdb::CMs 715034 Specdb::CMs 715035 Specdb::CMs 715036 Specdb::CMs 715037 Specdb::CMs 715038 Specdb::CMs 715039 Specdb::CMs 715040 Specdb::CMs 715041 Specdb::CMs 715042 Specdb::CMs 715043 Specdb::CMs 715044 Specdb::CMs 715045 Specdb::CMs 715046 Specdb::CMs 715047 Specdb::CMs 715048 Specdb::CMs 715049 Specdb::CMs 715050 FDB022547 163689 168561 188326