1.0 2016-09-30 23:21:56 UTC 2020-04-22 15:17:25 UTC BMDB0006403 BMDB06403 Pseudoecgonyl-CoA Pseudoecgonyl-coenzyme A C30H49N8O18P3S 934.739 934.20983703 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1 LWFFRRDSDGEAQK-VISZMWHFSA-N belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides Aminosulfonyl compounds Aromatic alcohols Benzenesulfonyl compounds Benzyl alcohols Carbonyl compounds Hydrocarbon derivatives Organic carbonic acids and derivatives Organic oxides Organopnictogen compounds Organosulfonic acids and derivatives Primary alcohols Sulfonylureas Alcohol Aminosulfonyl compound Aromatic alcohol Aromatic homomonocyclic compound Benzenesulfonamide Benzenesulfonyl group Benzyl alcohol Carbonic acid derivative Carbonyl group Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid or derivatives Organosulfur compound Primary alcohol Sulfonyl Sulfonylurea Aromatic homomonocyclic compounds benzyl alcohols sulfonamide ureas Solid logp -0.69 ALOGPS logs -2.35 ALOGPS logp -8.8 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 8.92 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 934.739 ChemAxon mono_mass 934.20983703 ChemAxon smiles CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 ChemAxon formula C30H49N8O18P3S ChemAxon inchi InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1 ChemAxon inchikey LWFFRRDSDGEAQK-VISZMWHFSA-N ChemAxon polar_surface_area 387.1 ChemAxon refractivity 206.13 ChemAxon polarizability 84.42 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 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 306853 Specdb::MsMs 306854 Specdb::MsMs 306855 Specdb::MsMs 350626 Specdb::MsMs 350627 Specdb::MsMs 350628 Specdb::MsMs 2430847 Specdb::MsMs 2430848 Specdb::MsMs 2430849 Specdb::MsMs 2507521 Specdb::MsMs 2507522 Specdb::MsMs 2507523 Specdb::NmrOneD 74352 Specdb::NmrOneD 74353 Specdb::NmrOneD 74354 Specdb::NmrOneD 74355 Specdb::NmrOneD 74356 Specdb::NmrOneD 74357 Specdb::NmrOneD 74358 Specdb::NmrOneD 74359 Specdb::NmrOneD 74360 Specdb::NmrOneD 74361 Specdb::NmrOneD 74362 Specdb::NmrOneD 74363 Specdb::NmrOneD 74364 Specdb::NmrOneD 74365 Specdb::NmrOneD 74366 Specdb::NmrOneD 74367 Specdb::NmrOneD 74368 Specdb::NmrOneD 74369 Specdb::NmrOneD 74370 Specdb::NmrOneD 74371 FDB023909 391941 443846 C12450 32073 2282543