Molecule ID: 46878514

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

Description: The molecule is the conjugate acid of 4-O-phosphohygromycin B having an anionic phosphate group and all three amino groups protonated; major species at pH 7.3. It is a conjugate acid of a 4-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)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP(=O)(O)O

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

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