Molecule ID: 121231421

IUPAC Name: (2R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-one

Description: The molecule is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-2,3-dideoxy-alpha-D-erythro-hexopyranosid-4-ulose derivative. It has a role as a bacterial xenobiotic metabolite. It is an aminoglycoside, a primary amino compound and a triamine. It derives from a 2-deoxystreptamine.

SMILES: N[C@@H]1CC(=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N

SELFIES: [N][C@@H1][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch2][N]

InChI: InChI=1S/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h4-6,8-12,16,18-19H,1-3,13-15H2/t4-,5+,6-,8-,9+,10-,11-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: -4.1