4,5,-IP2   Click here for help

GtoPdb Ligand ID: 5119

Synonyms: 1D-myo-inositol 4,5-bisphosphate
PDB Ligand
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 12
Hydrogen bond donors 8
Rotatable bonds 4
Topological polar surface area 234.06
Molecular weight 340
XLogP -5.2
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1O)O)O
Isomeric SMILES O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1
InChI Key MCKAJXMRULSUKI-UZAAGFTCSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
{[(1R,2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Synonyms Click here for help
1D-myo-inositol 4,5-bisphosphate
Database Links Click here for help
CAS Registry No. 93060-87-8
ChEBI CHEBI:18156
ChEMBL Ligand CHEMBL21825
GtoPdb PubChem SID 178101812
PubChem CID 125004
RCSB PDB Ligand IP2
Search Google for chemical match using the InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-N
Search Google for chemicals with the same backbone MCKAJXMRULSUKI
Search UniChem for chemical match using the InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-N
Search UniChem for chemicals with the same backbone MCKAJXMRULSUKI