Molecule ID: 3081055

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

Description: The molecule is a myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. It derives from a myo-inositol.

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

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

InChI: InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4+,5+,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 261.0 Ų
- LogP: -7.0