Molecule ID: 25203530

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

Description: The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,4-bisphosphate.

SMILES: O=P([O-])([O-])OC1[C@@H](O)[C@@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O

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

InChI: InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5?,6?/m1/s1

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