2-[3-[2-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)ethylsulfanyl]phenyl]ethanoate

Systemtic Name: 2-[3-[2-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)ethylsulfanyl]phenyl]ethanoate Openeye Name: 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfanyl]phenyl]acetate CAS Name: 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylthio]phenyl]acetate IUPAC Name: 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfanyl]phenyl]acetate Traditional Name: 2-[3-[2-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)ethylthio]phenyl]acetate Formula: C19H22N5O4S- MolecularWeight: 416.47408

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCSC3=CC=CC(=C3)CC(=O)[O-]

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCSC3=CC=CC(=C3)CC(=O)[O-]

InChI

InChI=1S/C19H23N5O4S/c1-2-3-8-28-18-22-16(20)15-17(23-18)24(19(27)21-15)7-9-29-13-6-4-5-12(10-13)11-14(25)26/h4-6,10H,2-3,7-9,11H2,1H3,(H,21,27)(H,25,26)(H2,20,22,23)/p-1