Laninamivir octanoate
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Molecular Identity
Laninamivir octanoate
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID: 9847629
Laninamivir octanoate hydrate is a fatty acid ester.
2D Structure
Properties
C21H36N4O8
Molecular Formula
472.50
Molecular Weight
g/mol
472.2533
Exact Mass
Da
0.4
XLogP
Drug-like (Lipinski: < 5)
196
TPSA
May have limited oral absorption
5
H-Bond Donors
9
H-Bond Acceptors
723
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCC(=O)OCC(C(C1C(C(C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)OIsomeric SMILES
SMILES: CCCCCCCC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)OSynonyms(20)
Laninamivir octanoate203120-46-1E026V904RLR-118958Laninamivir octanoic acid esterDTXSID001314719(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acidRefChem:152255DTXCID001744649UNII-E026V904RL(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid(2R,3R,4S)-3-acetamido-4-guanidino-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic acidLaninamivir Octanoate?
Data from PubChem (NCBI)
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