1.0 2016-10-03 18:35:12 UTC 2020-04-22 15:49:22 UTC BMDB0012262 BMDB12262 Molybdopterin-AMP Adenylated molybdopterin C20H26N10O12P2S2 724.558 724.06483075 ({2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy)[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid {2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid NC1=NC2=C(NC3C(N2)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC4=C2N=CN=C4N)C(S)=C3S)C(=O)N1 InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33) XJXFAXLUOKQPAQ-UHFFFAOYSA-N belongs to the class of organic compounds known as molybdopterin dinucleotides. These are a dinucleotide that is made up of a molybdopterin and a purine or pyrimidine base linked to each other through a phosphate chain. Organic compounds Nucleosides, nucleotides, and analogues Molybdopterin dinucleotides Molybdopterin dinucleotides 1,2-diols 6-aminopurines Alkylthiols Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Molybdopterins Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates Pyranopterins and derivatives Pyrans Pyrimidones Secondary alcohols Secondary alkylarylamines Tetrahydrofurans Thioenols Vinylogous amides 1,2-diol 6-aminopurine Alcohol Alkyl phosphate Alkylthiol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Molybdopterin Molybdopterin dinucleotide 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 Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Pteridine Pterin Purine Purine ribonucleoside diphosphate Purine ribonucleoside monophosphate Pyran Pyranopterin Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Tetrahydrofuran Thioenol Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -0.36 ALOGPS logs -2.43 ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 1.85 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac ({2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy)[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid ChemAxon average_mass 724.558 ChemAxon mono_mass 724.06483075 ChemAxon smiles NC1=NC2=C(NC3C(N2)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC4=C2N=CN=C4N)C(S)=C3S)C(=O)N1 ChemAxon formula C20H26N10O12P2S2 ChemAxon inchi InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33) ChemAxon inchikey XJXFAXLUOKQPAQ-UHFFFAOYSA-N ChemAxon polar_surface_area 322.37 ChemAxon refractivity 169.25 ChemAxon polarizability 62.78 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 17 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::CMs 63998 Specdb::MsMs 29204 Specdb::MsMs 29205 Specdb::MsMs 29206 Specdb::MsMs 35762 Specdb::MsMs 35763 Specdb::MsMs 35764 Specdb::MsMs 2840355 Specdb::MsMs 2840356 Specdb::MsMs 2840357 Specdb::MsMs 2864676 Specdb::MsMs 2864677 Specdb::MsMs 2864678 Specdb::NmrOneD 96778 Specdb::NmrOneD 96779 Specdb::NmrOneD 96780 Specdb::NmrOneD 96781 Specdb::NmrOneD 96782 Specdb::NmrOneD 96783 Specdb::NmrOneD 96784 Specdb::NmrOneD 96785 Specdb::NmrOneD 96786 Specdb::NmrOneD 96787 Specdb::NmrOneD 96788 Specdb::NmrOneD 96789 Specdb::NmrOneD 96790 Specdb::NmrOneD 96791 Specdb::NmrOneD 96792 Specdb::NmrOneD 96793 Specdb::NmrOneD 96794 Specdb::NmrOneD 96795 Specdb::NmrOneD 96796 Specdb::NmrOneD 96797 35032425 FDB028901 25245677