Molecule ID: 21120281

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

Description: The molecule is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,4-bisphosphate.

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

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

InChI: InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1

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