[9-(hydroxymethyl)-6-methylsulfanyl-purin-2-yl]-dimethyl-(3-octoxycarbonyloxypropoxy)azanium

Systemtic Name: [9-(hydroxymethyl)-6-methylsulfanyl-purin-2-yl]-dimethyl-(3-octoxycarbonyloxypropoxy)azanium Openeye Name: [9-(hydroxymethyl)-6-methylsulfanyl-purin-2-yl]-dimethyl-(3-octoxycarbonyloxypropoxy)ammonium CAS Name: [9-(hydroxymethyl)-6-(methylthio)-2-purinyl]-dimethyl-[3-[octoxy(oxo)methoxy]propoxy]ammonium IUPAC Name: [9-(hydroxymethyl)-6-methylsulfanylpurin-2-yl]-dimethyl-(3-octoxycarbonyloxypropoxy)azanium Traditional Name: dimethyl-[9-methylol-6-(methylthio)purin-2-yl]-(3-octoxycarbonyloxypropoxy)ammonium Formula: C21H36N5O5S+ MolecularWeight: 470.60604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)OCCCO[N+](C)(C)C1=NC2=C(C(=N1)SC)N=CN2CO

Isomeric SMILES

CCCCCCCCOC(=O)OCCCO[N+](C)(C)C1=NC2=C(C(=N1)SC)N=CN2CO

InChI

InChI=1S/C21H36N5O5S/c1-5-6-7-8-9-10-12-29-21(28)30-13-11-14-31-26(2,3)20-23-18-17(19(24-20)32-4)22-15-25(18)16-27/h15,27H,5-14,16H2,1-4H3/q+1