Inositol 1,3-Bisphosphate

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 -1.3 ALOGPS
logS -1.1 ALOGPS
Water Solubility 2.39e+01 g/l ALOGPS
logP -4 ChemAxon
IUPAC Name {[(1R,2S,3s,4R,5S,6r)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name inositol 1,3-bisphosphate ChemAxon
Molecular Weight 340.1157 ChemAxon
Monoisotopic Weight 339.996048936 ChemAxon
SMILES O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O ChemAxon
Molecular Formula C6H14O12P2 ChemAxon
InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4-,5+,6- ChemAxon
InChIKey InChIKey=PUVHMWJJTITUGO-KNBDEEDGSA-N ChemAxon
Polar Surface Area (PSA) 214.44 ChemAxon
Refractivity 57.52 ChemAxon
Polarizability 24.91 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 10 ChemAxon
H Bond Donor Count 8 ChemAxon
pKa (strongest acidic) 0.86 ChemAxon
pKa (strongest basic) -3.6 ChemAxon
Physiological Charge -4 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Early endosome antigen 1 : in Human