4,5,-IP2   

GtoPdb Ligand ID: 5119

Synonyms: 1D-myo-inositol 4,5-bisphosphate
2D Structure
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Physico-chemical Properties
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
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