Molecule ID: 71464624

IUPAC Name: [(1R,2S,3R,4R,5S)-5-azaniumyl-2-[(2S,3R,4S,5S,6R)-4-azaniumyl-6-(carbamoyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(azaniumylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]azanium

Description: The molecule is an organic cation obtained by protonation of the four amino groups of 6''-O-carbamoylkanamycin A. It is an organic cation and an ammonium ion derivative. It derives from a kanamycin A(4+). It is a conjugate acid of a 6''-O-carbamoylkanamycin A.

SMILES: N=C(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O

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

InChI: InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 321.0 Ų
- LogP: -7.5