Molecule ID: 49791949

IUPAC Name: [2-[(2R,2'R,3'R,3aS,4S,4'S,5'R,6R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azaniumyl-2,6-dihydroxy-5-(methylazaniumyl)cyclohexyl]oxy-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-2'-yl]-2-azaniumylethyl] phosphate

Description: The molecule is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of a 7''-O-phosphohygromycin B.

SMILES: CN[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C(N)COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O

SELFIES: [C][N][C@H1][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][O][C@][Branch1][#Branch1][O][C@H1][Ring1][N][Ring1][Branch1][O][C@H1][Branch1][#C][C][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][Branch1][O]

InChI: InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 332.0 Ų
- LogP: -10.1