1.0 2020-03-10 17:00:54 UTC 2020-04-22 18:55:56 UTC BMDB0096082 BMDB96082 Adenosine thiamine triphosphate Adenosine thiamine triphosphoric acid AThTP P1,P3-(Adenosine-5'-thiamine) triphosphate Thiaminylated adenosine triphosphate C22H31N9O13P3S 754.52 754.097487349 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 30632-11-2 CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17+,18+,22-/m1/s1 FGOYXNBJKMNPDH-HPXJRWHBSA-O belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside triphosphates 1,2-diols 4,5-disubstituted thiazoles 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic cations Organic oxides Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside monophosphates Secondary alcohols Tetrahydrofurans Thiamine phosphates 1,2-diol 4,5-disubstituted 1,3-thiazole 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 cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside monophosphate Purine ribonucleoside triphosphate Pyrimidine Secondary alcohol Tetrahydrofuran Thiamine Thiamine-phosphate Thiazole Aromatic heteropolycyclic compounds logp -1.10 ALOGPS logs -2.92 ALOGPS logp -9.5 ChemAxon pka_strongest_acidic 0.9 ChemAxon pka_strongest_basic 5.55 ChemAxon iupac 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium ChemAxon average_mass 754.52 ChemAxon mono_mass 754.097487349 ChemAxon smiles CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N ChemAxon formula C22H31N9O13P3S ChemAxon inchi InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17+,18+,22-/m1/s1 ChemAxon inchikey FGOYXNBJKMNPDH-HPXJRWHBSA-O ChemAxon polar_surface_area 323.81 ChemAxon refractivity 165.44 ChemAxon polarizability 65.43 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 16 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 294118 Specdb::MsMs 294119 Specdb::MsMs 294120 Specdb::MsMs 2878250 Specdb::MsMs 2878251 Specdb::MsMs 2878252 Specdb::NmrOneD 99778 Specdb::NmrOneD 99779 Specdb::NmrOneD 99780 Specdb::NmrOneD 99781 Specdb::NmrOneD 99782 Specdb::NmrOneD 99783 Specdb::NmrOneD 99784 Specdb::NmrOneD 99785 Specdb::NmrOneD 99786 Specdb::NmrOneD 99787 Specdb::NmrOneD 99788 Specdb::NmrOneD 99789 Specdb::NmrOneD 99790 Specdb::NmrOneD 99791 Specdb::NmrOneD 99792 Specdb::NmrOneD 99793 Specdb::NmrOneD 99794 Specdb::NmrOneD 99795 Specdb::NmrOneD 99796 Specdb::NmrOneD 99797 Specdb::CMs 59023 Specdb::CMs 778594 Specdb::CMs 778595 Specdb::CMs 778596 Specdb::CMs 778597 Specdb::CMs 778598 Specdb::CMs 778599 Specdb::CMs 778600 Specdb::CMs 778601 Specdb::CMs 778602 Specdb::CMs 778603 Specdb::CMs 778604 Specdb::CMs 778605 Specdb::CMs 778606 Specdb::CMs 778607 Specdb::CMs 778608 Specdb::CMs 778609 Specdb::CMs 778610 Specdb::CMs 778611 Specdb::CMs 778612 Specdb::CMs 778613 Specdb::CMs 778614 Specdb::CMs 778615 Specdb::CMs 778616 Specdb::CMs 778617 FDB029616 53481914 CPD0-1095 Adenosine thiamine triphosphate