Molecule ID: 49852325

IUPAC Name: [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneazaniumyl)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylazaniumyl)oxan-2-yl]oxy-4-hydroxy-5-methyl-4-(phosphonatooxymethyl)oxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] phosphate

Description: The molecule is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is a conjugate base of a dihydrostreptomycin 3'alpha,6-bisphosphate.

SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)COP(=O)([O-])O)O[C@@H](CO)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 452.0 Ų
- LogP: -13.0