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Laninamivir Octanoate Monohydrate

CAT: 0931-T27797-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T27797-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1233643-88-3
Target
Influenza Virus, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Laninamivir Octanoate Monohydrate is a neuraminidase inhibitor.
Smiles
N(C(C)=O)[C@H]1[C@]([C@@H]([C@@H](COC(CCCCCCC)=O)O)OC)(OC(C(O)=O)=C[C@@H]1NC(=N)N)[H].O
Molecular Formula
C21H38N4O9
Molecular Weight
490.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Laninamivir octanoate monohydrate
CAS Number1233643-88-3
PubChem CID46919879
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
Molecular FormulaC21H38N4O9
Molecular Weight490.5
Topological Polar Surface Area197
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count34
Formal Charge0
Complexity723
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)O.O
InChI
InChI=1S/C21H36N4O8.H2O/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30;/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25);1H2/t13-,14+,17+,18+,19+;/m0./s1
InChIKey
IBFFAVWCRFPPNZ-QZAMVOJNSA-N
Chemical Structure
2D Structure
2D structure of Laninamivir octanoate monohydrate
CAS: 1233643-88-3
CID: 46919879
Formula: C21H38N4O9
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass490.26387880
Monoisotopic Mass490.26387880
Topological Polar Surface Area197 Ų
Heavy Atom Count34
Formal Charge0
Complexity723
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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