Molecule ID: 49791946

IUPAC Name: [(2R,3R,4S,5R,6R)-2-(azaniumylmethyl)-6-[(1R,2R,3S,4R,6S)-4,6-bis(azaniumyl)-3-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-4-yl] phosphate

Description: The molecule is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of a kanamycin A 3'-phosphate.

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

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

InChI: InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 341.0 Ų
- LogP: -10.5