Molecule ID: 21597501

IUPAC Name: [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate

Description: The molecule is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of a (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate.

SMILES: C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO

SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][O]

InChI: InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: -2.6