Molecule ID: 25245205

IUPAC Name: [(2S,3R,5S,6R)-4-hydroxy-2,3,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate

Description: The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-).

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

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

InChI: InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4+,5-,6?

Molecular Properties:
- Polar Surface Area: 401.0 Ų
- LogP: -10.3