1.0 2016-09-30 23:21:42 UTC 2020-04-22 15:17:20 UTC BMDB0006345 BMDB06345 L-Citramalyl-CoA (2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-2-methyl-4-oxobutanoate (2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-2-hydroxy-2-methyl-4-oxobutanoate (2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-2-hydroxy-2-methyl-4-oxobutanoic acid C26H42N7O20P3S 897.63 897.141818948 (2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-2-methyl-4-oxobutanoic acid (2S)-4-({2-[(3-{[(2R)-4-[({[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-2-methyl-4-oxobutanoic acid [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C[C@](C)(O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@]1([H])OP(O)(O)=O InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17?,18-,19+,23-,26+/m1/s1 XYGOWHUIVNMEIA-HTKWINJRSA-N Solid logp -0.45 ALOGPS logs -2.18 ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.21 ChemAxon iupac (2S)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-2-methyl-4-oxobutanoic acid ChemAxon average_mass 897.63 ChemAxon mono_mass 897.141818948 ChemAxon smiles [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C[C@](C)(O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@]1([H])OP(O)(O)=O ChemAxon formula C26H42N7O20P3S ChemAxon inchi InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17?,18-,19+,23-,26+/m1/s1 ChemAxon inchikey XYGOWHUIVNMEIA-HTKWINJRSA-N ChemAxon polar_surface_area 428.14 ChemAxon refractivity 190.2 ChemAxon polarizability 78.7 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 22 ChemAxon donor_count 11 ChemAxon physiological_charge -5 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 1288081 Specdb::MsMs 1288082 Specdb::MsMs 1288083 Specdb::MsMs 1402855 Specdb::MsMs 1402856 Specdb::MsMs 1402857