1,4,-IP2   Click here for help

GtoPdb Ligand ID: 5098

Synonyms: 1D-myo-inositol 1,4-bisphosphate | inositol 1,4-bis(phosphate)
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 245.38
Molecular weight 335.96
XLogP -5.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OP(=O)([O-])[O-])C(O)C(C(C1O)OP(=O)([O-])[O-])O
Isomeric SMILES O[C@@H]1C(OP(=O)([O-])[O-])[C@H](O)[C@H](C([C@@H]1O)OP(=O)([O-])[O-])O
InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5?,6?/m1/s1
InChI Key PELZSPZCXGTUMR-MBEOBJKWSA-J
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
Synonyms Click here for help
1D-myo-inositol 1,4-bisphosphate | inositol 1,4-bis(phosphate)
Database Links Click here for help
CAS Registry No. 47055-78-7
ChEBI CHEBI:58282
GtoPdb PubChem SID 178101791
PubChem CID 25203530
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