Molecule ID: 53477675

IUPAC Name: [(1R,2R,3S,4R,5S,6S)-2-hydroxy-3,4,5,6-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 3, 4, 5 and 6 as well as a diphospho group at position 1. It derives from a myo-inositol.

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

SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][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(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/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+/m1/s1

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