Ins(3,4,5,6)P4   

GtoPdb Ligand ID: 4224

Synonyms: 1D-myo-inositol 3,4,5,6-tetrakisphosphate
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 18
Hydrogen bond donors 10
Rotatable bonds 8
Topological polar surface area 346.74
Molecular weight 499.93
XLogP -8.52
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1O)OP(=O)(O)O)OP(=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)OP(=O)(O)O
InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
InChI Key MRVYFOANPDTYBY-UZAAGFTCSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[(1R,2S,3S,4R,5S,6R)-3,4-dihydroxy-2,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
Synonyms
1D-myo-inositol 3,4,5,6-tetrakisphosphate
Database Links
CAS Registry No. 112791-61-4 (source: Scifinder)
ChEBI CHEBI:15844
ChEMBL Ligand CHEMBL23050
GtoPdb PubChem SID 178101041
PubChem CID 121920
RCSB PDB Ligand 4MY
Search Google for chemical match using the InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-N
Search Google for chemicals with the same backbone MRVYFOANPDTYBY
Search UniChem for chemical match using the InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-N
Search UniChem for chemicals with the same backbone MRVYFOANPDTYBY