Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 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

Calculated Property

kind Value Source
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 inositol 1,3,4-trisphosphate 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
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
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon