Molecule ID: 10486214

IUPAC Name: [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate

Description: The molecule is a phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. It has a role as an IP3 receptor agonist. It derives from a 1D-myo-inositol 1,4,5-trisphosphate.

SMILES: CCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H]1O

SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][O][P][=Branch1][C][=O][Branch1][O][O][C][O][C][=Branch1][C][=O][C][C][C][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][N][O][P][=Branch1][C][=O][Branch1][O][O][C][O][C][=Branch1][C][=O][C][C][C][O][C][O][C][=Branch1][C][=O][C][C][C][C@H1][Branch2][Ring1][N][O][P][=Branch1][C][=O][Branch1][O][O][C][O][C][=Branch1][C][=O][C][C][C][O][C][O][C][=Branch1][C][=O][C][C][C][C@H1][Ring2][Ring2][=C][O]

InChI: InChI=1S/C36H63O27P3/c1-7-13-25(37)49-19-55-64(46,56-20-50-26(38)14-8-2)61-34-31(43)32(44)35(62-65(47,57-21-51-27(39)15-9-3)58-22-52-28(40)16-10-4)36(33(34)45)63-66(48,59-23-53-29(41)17-11-5)60-24-54-30(42)18-12-6/h31-36,43-45H,7-24H2,1-6H3/t31-,32+,33+,34-,35-,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 353.0 Ų
- LogP: 1.1