1.0 2020-03-26 13:17:47 UTC 2020-04-22 20:21:34 UTC BMDB0109604 Heptanoyl-CoA 2-Methyloctanoyl CoA, 21 2-Methyloctanoyl coenzyme A, 21 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid C28H48N7O17P3S 879.704 879.204023371 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid CCCCCCC(=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/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1 CHVYGJMBUXUTSX-AXEMQUGESA-N belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Organic compounds Organosulfur compounds Thiocyanates Thiocyanates Hydrocarbon derivatives Organic oxygen compounds Organonitrogen compounds Organopnictogen compounds SO-thioperoxols Sulfenyl compounds Aliphatic acyclic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organopnictogen compound So-thioperoxol Sulfenyl compound Thiocyanate Aliphatic acyclic compounds logp 0.25 ALOGPS logs -2.39 ALOGPS logp -3.4 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)-2-[({[({3-[(2-{[2-(heptanoylsulfanyl)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 879.704 ChemAxon mono_mass 879.204023371 ChemAxon smiles CCCCCCC(=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 C28H48N7O17P3S ChemAxon inchi InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1 ChemAxon inchikey CHVYGJMBUXUTSX-AXEMQUGESA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 195.24 ChemAxon polarizability 81.33 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 320917 Specdb::MsMs 320918 Specdb::MsMs 320919 Specdb::MsMs 368410 Specdb::MsMs 368411 Specdb::MsMs 368412 Specdb::MsMs 2373285 Specdb::MsMs 2373286 Specdb::MsMs 2373287 Specdb::MsMs 2565932 Specdb::MsMs 2565933 Specdb::MsMs 2565934 Specdb::NmrOneD 11702 Specdb::NmrOneD 11703 Specdb::NmrOneD 11704 Specdb::NmrOneD 11705 Specdb::NmrOneD 11706 Specdb::NmrOneD 11707 Specdb::NmrOneD 11708 Specdb::NmrOneD 11709 Specdb::NmrOneD 11710 Specdb::NmrOneD 11711 Specdb::NmrOneD 11712 Specdb::NmrOneD 11713 Specdb::NmrOneD 11714 Specdb::NmrOneD 11715 Specdb::NmrOneD 11716 Specdb::NmrOneD 11717 Specdb::NmrOneD 11718 Specdb::NmrOneD 11719 Specdb::NmrOneD 11720 Specdb::NmrOneD 11721 FDB029227 53481563 37283 CPD-10054