Molecule ID: 25201139

IUPAC Name: [(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonatooxycyclohexyl] phosphate

Description: The molecule is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is a conjugate base of a myo-inositol 1,3-bisphosphate.

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

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

InChI: InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1?,2-,3+,4?,5+,6-

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: -6.2