Molecule ID: 121969

IUPAC Name: [(1S,3R,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate

Description: The molecule is a myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,6-tetrakisphosphate(8-).

SMILES: O=P(O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(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][Branch1][C][O][C@H1][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1?,2?,3-,4+,5-,6+

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: -8.1