Molecule ID: 25244678

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

Description: The molecule is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is a conjugate base of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate.

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

SELFIES: [N][=C][Branch1][C][N][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/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1?,2-,3+,4+,5-,6?

Molecular Properties:
- Polar Surface Area: 219.0 Ų
- LogP: -5.9