Molecule ID: 25245365

IUPAC Name: [(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylazanium

Description: The molecule is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of a streptomycin.

SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])[NH3+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=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][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=NH2+1][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][Branch1][C][N][=NH2+1][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]

InChI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 344.0 Ų
- LogP: -8.0