1.0 2016-09-30 22:46:53 UTC 2020-04-22 15:08:28 UTC BMDB0001501 BMDB01501 Guanosine diphosphate adenosine Guanosine diphosphoric acid adenosine {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-[({[(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]-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate C20H26N10O14P2 692.4266 692.110518614 {[(2R,3R,4R,5R)-4-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid [(2R,3R,4R,5R)-4-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid 65331-78-4 NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13(43-45(35,36)37)12(6(1-31)41-19)44-46(38,39)40-2-7-10(32)11(33)18(42-7)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 LHSVDZHIRYSVJP-INFSMZHSSA-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 6-oxopurines Aminopyrimidines and derivatives Azacyclic compounds Dialkyl phosphates Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hypoxanthines Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary alcohols Primary amines Purine ribonucleoside monophosphates Pyrimidones Ribonucleoside 3'-phosphates Secondary alcohols Tetrahydrofurans Vinylogous amides (3'->5')-dinucleotide 6-aminopurine 6-oxopurine Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Dialkyl phosphate 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 alcohol Primary amine Purine Purine ribonucleoside monophosphate Pyrimidine Pyrimidone Ribonucleoside 3'-phosphate Secondary alcohol Tetrahydrofuran Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -1.46 ALOGPS logs -2.17 ALOGPS logp -7.2 ChemAxon pka_strongest_acidic 0.47 ChemAxon pka_strongest_basic 4.87 ChemAxon iupac {[(2R,3R,4R,5R)-4-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 692.4266 ChemAxon mono_mass 692.110518614 ChemAxon smiles NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O ChemAxon formula C20H26N10O14P2 ChemAxon inchi InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13(43-45(35,36)37)12(6(1-31)41-19)44-46(38,39)40-2-7-10(32)11(33)18(42-7)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 ChemAxon inchikey LHSVDZHIRYSVJP-INFSMZHSSA-N ChemAxon polar_surface_area 356.59 ChemAxon refractivity 145.35 ChemAxon polarizability 58.47 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 9 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 288898 Specdb::MsMs 288899 Specdb::MsMs 288900 Specdb::MsMs 328159 Specdb::MsMs 328160 Specdb::MsMs 328161 Specdb::MsMs 2321452 Specdb::MsMs 2321453 Specdb::MsMs 2321454 Specdb::MsMs 2614605 Specdb::MsMs 2614606 Specdb::MsMs 2614607 Specdb::NmrOneD 96258 Specdb::NmrOneD 96259 Specdb::NmrOneD 96260 Specdb::NmrOneD 96261 Specdb::NmrOneD 96262 Specdb::NmrOneD 96263 Specdb::NmrOneD 96264 Specdb::NmrOneD 96265 Specdb::NmrOneD 96266 Specdb::NmrOneD 96267 Specdb::NmrOneD 96268 Specdb::NmrOneD 96269 Specdb::NmrOneD 96270 Specdb::NmrOneD 96271 Specdb::NmrOneD 96272 Specdb::NmrOneD 96273 Specdb::NmrOneD 96274 Specdb::NmrOneD 96275 Specdb::NmrOneD 96276 Specdb::NmrOneD 96277 Specdb::CMs 10380 Specdb::CMs 737314 Specdb::CMs 737315 Specdb::CMs 737316 Specdb::CMs 737317 Specdb::CMs 737318 Specdb::CMs 737319 Specdb::CMs 737320 Specdb::CMs 737321 Specdb::CMs 737322 Specdb::CMs 737323 Specdb::CMs 737324 Specdb::CMs 737325 Specdb::CMs 737326 Specdb::CMs 737327 Specdb::CMs 737328 Specdb::CMs 737329 Specdb::CMs 737330 Specdb::CMs 737331 Specdb::CMs 737332 Specdb::CMs 737333 Specdb::CMs 737334 Specdb::CMs 737335 Specdb::CMs 737336 Specdb::CMs 737337 FDB022659 8637730 10462318 168201