Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01729"

PredicateValue (sorted: default)
rdfs:label
"(1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol"
rdf:type
drugbank:description
" experimental This compound belongs to the inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol Phosphates Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Cyclohexanols Organophosphate Esters Organic Phosphoric Acids 1,2-Diols Polyamines cyclohexanol phosphoric acid ester organic phosphate polyol 1,2-diol secondary alcohol polyamine logP -0.86 ALOGPS logS -1.4 ALOGPS Water Solubility 1.48e+01 g/l ALOGPS logP -4.2 ChemAxon IUPAC Name {[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid ChemAxon Molecular Weight 420.0956 ChemAxon Monoisotopic Weight 419.962379346 ChemAxon SMILES O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O ChemAxon Molecular Formula C6H15O15P3 ChemAxon InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1 ChemAxon InChIKey InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N ChemAxon Polar Surface Area (PSA) 260.97 ChemAxon Refractivity 68.39 ChemAxon Polarizability 29.69 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.54 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge -6 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 439455 PubChem Substance 46506250 ChemSpider 784 PDB I3S "
owl:sameAs

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt

The resource does not appear as an object

Context graph