1.0 2016-10-03 18:34:27 UTC 2020-04-22 15:49:08 UTC BMDB0012222 BMDB12222 dTDP-4-acetamido-4,6-dideoxy-D-galactose N-[(2R,4S,5R,6S)-4,5-Dihydroxy-6-{[hydroxy({[hydroxy({[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidate C18H29N3O15P2 589.384 589.107391242 N-[(2R,4S,5R)-4,5-dihydroxy-6-{[hydroxy({[hydroxy({[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidic acid N-[(2R,4S,5R)-4,5-dihydroxy-6-{[hydroxy([hydroxy([3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidic acid [H]C1(O)CC([H])(OC1([H])COP(O)(=O)OP(O)(=O)O[C@]1([H])O[C@]([H])(C)C([H])(N=C(C)O)[C@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17+/m1/s1 YHXQWYBLXUELDA-CAOPITEQSA-N Solid logp -1.10 ALOGPS logs -1.78 ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 1.55 ChemAxon pka_strongest_basic 2.31 ChemAxon iupac N-[(2R,4S,5R)-4,5-dihydroxy-6-{[hydroxy({[hydroxy({[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidic acid ChemAxon average_mass 589.384 ChemAxon mono_mass 589.107391242 ChemAxon smiles [H]C1(O)CC([H])(OC1([H])COP(O)(=O)OP(O)(=O)O[C@]1([H])O[C@]([H])(C)C([H])(N=C(C)O)[C@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O ChemAxon formula C18H29N3O15P2 ChemAxon inchi InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17+/m1/s1 ChemAxon inchikey YHXQWYBLXUELDA-CAOPITEQSA-N ChemAxon polar_surface_area 266.93 ChemAxon refractivity 119.7 ChemAxon polarizability 51.81 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge -2 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 1321756 Specdb::MsMs 1321757 Specdb::MsMs 1321758 Specdb::MsMs 1436155 Specdb::MsMs 1436156 Specdb::MsMs 1436157