IP4   Click here for help

GtoPdb Ligand ID: 5202

Synonyms: 1D-myo-inositol 1,3,4,5-tetrakisphosphate | inositol 1,3,4,5-tetrakisphosphate
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 18
Hydrogen bond donors 10
Rotatable bonds 8
Topological polar surface area 346.74
Molecular weight 499.93
XLogP -8.95
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(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]1OP(=O)(O)O)O)OP(=O)(O)O
InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/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 CIPFCGZLFXVXBG-CNWJWELYSA-N
Classification Click here for help
Compound class Metabolite or derivative
Synonyms Click here for help
1D-myo-inositol 1,3,4,5-tetrakisphosphate | inositol 1,3,4,5-tetrakisphosphate
Database Links Click here for help
CAS Registry No. 102850-29-3
ChEBI CHEBI:16783
GtoPdb PubChem SID 178101888
PubChem CID 107758
RCSB PDB Ligand 4IP
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