1.0 2016-09-30 23:20:57 UTC 2020-04-22 15:17:06 UTC BMDB0006258 BMDB06258 2,6-Dimethylheptanoyl-CoA 2,6-DMeH-CoA 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethylheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethylheptanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethylheptanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid 2,6-Dimethylheptanoyl-CoA C30H52N7O17P3S 907.76 907.23532541 {[5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2,6-dimethylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid [5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2,6-dimethylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45) GPXWBKWDXPBLKS-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 2,3,4-saturated fatty acyl CoAs 6-aminopurines Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Carbothioic S-esters Carboximidic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Medium-chain fatty acyl CoAs Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Oxacyclic compounds Oxolanes Pentose phosphates Primary amines Propargyl-type 1,3-dipolar organic compounds Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Sulfenyl compounds Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Carbothioic s-ester Carboximidic acid Carboximidic acid derivative Carboxylic acid derivative Coenzyme a or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organosulfur compound Oxacycle Oxolane Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Propargyl-type 1,3-dipolar organic compound Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 0.46 ALOGPS logs -2.42 ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2,6-dimethylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 907.76 ChemAxon mono_mass 907.23532541 ChemAxon smiles CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C30H52N7O17P3S ChemAxon inchi InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45) ChemAxon inchikey GPXWBKWDXPBLKS-UHFFFAOYSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 204.36 ChemAxon polarizability 84.95 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1242613 Specdb::MsMs 1242614 Specdb::MsMs 1242615 Specdb::MsMs 1357999 Specdb::MsMs 1358000 Specdb::MsMs 1358001 Specdb::MsMs 2715151 Specdb::MsMs 2715152 Specdb::MsMs 2715153 Specdb::MsMs 2966403 Specdb::MsMs 2966404 Specdb::MsMs 2966405 Specdb::NmrOneD 68012 Specdb::NmrOneD 68013 Specdb::NmrOneD 68014 Specdb::NmrOneD 68015 Specdb::NmrOneD 68016 Specdb::NmrOneD 68017 Specdb::NmrOneD 68018 Specdb::NmrOneD 68019 Specdb::NmrOneD 68020 Specdb::NmrOneD 68021 Specdb::NmrOneD 68022 Specdb::NmrOneD 68023 Specdb::NmrOneD 68024 Specdb::NmrOneD 68025 Specdb::NmrOneD 68026 Specdb::NmrOneD 68027 Specdb::NmrOneD 68028 Specdb::NmrOneD 68029 Specdb::NmrOneD 68030 Specdb::NmrOneD 68031 FDB023863 21402970 76040361 2365555