inositol 2,4,5-trisphosphate   Click here for help

GtoPdb Ligand ID: 4223

Synonyms: Ins(2,4,5)P3
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 307.38
Molecular weight 413.92
XLogP -7.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(C(C1O)OP(=O)([O-])[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)OP(=O)([O-])[O-])O
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)/p-6/t1-,2-,3-,4-,5+,6+/m1/s1
InChI Key MMWCIQZXVOZEGG-SHFUYGGZSA-H
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(1S,2R,3R,4R,5R,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
Synonyms Click here for help
Ins(2,4,5)P3
Database Links Click here for help
GtoPdb PubChem SID 178101040
PubChem CID 73755087
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