Molecule ID: 53262351

IUPAC Name: [(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[oxido-[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxycyclohexyl] phosphate

Description: The molecule is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is a conjugate base of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate.

SMILES: O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1?,2-,3+,4-,5-,6-,7-,8+,9+,10?,11+,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 313.0 Ų
- LogP: -8.9