Molecule ID: 25243876

IUPAC Name: [(2R,3S,5R,6S)-4-azaniumyl-2,3,5,6-tetrahydroxycyclohexyl] phosphate

Description: The molecule is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-amino-1-deoxy-scyllo-inositol 4-phosphate.

SMILES: NC1[C@@H](O)[C@H](O)C(OP(=O)([O-])O)[C@H](O)[C@H]1O

SELFIES: [N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]

InChI: InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1?,2-,3+,4+,5-,6?

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: -7.5