Molecule ID: 53262311

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

Description: The molecule is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-).

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][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][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)/t1?,2-,3+,4-,5-,6-,7-,8+,9+,10?,11+,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 305.0 Ų
- LogP: -8.6