Molecule ID: 91666359

IUPAC Name: (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;tetrahydrate

Description: The molecule is a hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug.

SMILES: CCC(CC)[C@H](N=C(C)O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O.O

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

InChI: InChI=1S/C15H28N4O4.4H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);4*1H2/t9-,10+,11+,12-,13+;;;;/m0..../s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: nan