1.0 2016-09-30 22:39:15 UTC 2020-04-22 15:06:09 UTC BMDB0000963 BMDB00963 5-Methylthioribose 1-phosphate 5-Methylthioribose 1-phosphoric acid {[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonate {[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulphanyl)methyl]oxolan-2-yl]oxy}phosphonate {[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulphanyl)methyl]oxolan-2-yl]oxy}phosphonic acid C6H13O7PS 260.2 260.011960931 {[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid 5-methylthioribose 1-phosphate [H][C@]1(O)[C@@]([H])(O)C([H])(OP(O)(O)=O)O[C@@]1([H])CSC InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+,6?/m0/s1 JTFITTQBRJDSTL-JMSAOHGTSA-N Solid logp -1.16 ALOGPS logs -0.96 ALOGPS logp -0.94 ChemAxon pka_strongest_acidic 1.16 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid ChemAxon average_mass 260.2 ChemAxon mono_mass 260.011960931 ChemAxon smiles [H][C@]1(O)[C@@]([H])(O)C([H])(OP(O)(O)=O)O[C@@]1([H])CSC ChemAxon formula C6H13O7PS ChemAxon inchi InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+,6?/m0/s1 ChemAxon inchikey JTFITTQBRJDSTL-JMSAOHGTSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 51.67 ChemAxon polarizability 22.39 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1262143 Specdb::MsMs 1262144 Specdb::MsMs 1262145 Specdb::MsMs 1377256 Specdb::MsMs 1377257 Specdb::MsMs 1377258 60205003 Della Ragione, Fulvio; Carteni-Farina, Maria; Gragnaniello, Vincenzo; Schettino, Maria Irene; Zappia, Vincenzo. Purification and characterization of 5'-deoxy-5'-methylthioadenosine phosphorylase from human placenta. Journal of Biological Chemistry (1986), 261(26), 12324-9. BMDBP01077 Methylthioribose-1-phosphate isomerase Q2NL31 MRI1 Enzyme