1.0 2020-03-26 13:17:56 UTC 2020-04-22 20:21:35 UTC BMDB0109606 Pentanoyl-CoA Pentanoyl-coenzyme A C26H44N7O17P3S 851.651 851.172723243 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})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-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid CCCCC(=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=C1N=CN=C2N InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1 RXUATCUKICAIOA-TVCSPYKZSA-N belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Inorganic compounds Homogeneous metal compounds Homogeneous transition metal compounds Homogeneous transition metal compounds Homogeneous transition metal a cation iron cation monoatomic trication logp -0.09 ALOGPS logs -2.37 ALOGPS logp -4.3 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 851.651 ChemAxon mono_mass 851.172723243 ChemAxon smiles CCCCC(=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=C1N=CN=C2N ChemAxon formula C26H44N7O17P3S ChemAxon inchi InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1 ChemAxon inchikey RXUATCUKICAIOA-TVCSPYKZSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 186.04 ChemAxon polarizability 76.5 ChemAxon rotatable_bond_count 23 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 313045 Specdb::MsMs 313046 Specdb::MsMs 313047 Specdb::MsMs 358450 Specdb::MsMs 358451 Specdb::MsMs 358452 Specdb::MsMs 2810738 Specdb::MsMs 2810739 Specdb::MsMs 2810740 Specdb::MsMs 2895275 Specdb::MsMs 2895276 Specdb::MsMs 2895277 Specdb::NmrOneD 98698 Specdb::NmrOneD 98699 Specdb::NmrOneD 98700 Specdb::NmrOneD 98701 Specdb::NmrOneD 98702 Specdb::NmrOneD 98703 Specdb::NmrOneD 98704 Specdb::NmrOneD 98705 Specdb::NmrOneD 98706 Specdb::NmrOneD 98707 Specdb::NmrOneD 98708 Specdb::NmrOneD 98709 Specdb::NmrOneD 98710 Specdb::NmrOneD 98711 Specdb::NmrOneD 98712 Specdb::NmrOneD 98713 Specdb::NmrOneD 98714 Specdb::NmrOneD 98715 Specdb::NmrOneD 98716 Specdb::NmrOneD 98717 C00888 FDB029262 388465 15536 439337 5-HYDROXYPENTANOYL-COA