Molecule ID: 440388

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

Description: The molecule is a myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-).

SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

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

InChI: InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(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?/m1/s1

Molecular Properties:
- Polar Surface Area: 354.0 Ų
- LogP: -9.2