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

Systemtic Name: methyl 2-[3-[(6-azanyl-2-butylsulfanyl-8-oxidanylidene-7H-purin-9-yl)methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-2-(butylthio)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-2-(butylthio)-8-keto-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C19H23N5O3S MolecularWeight: 401.48262

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC(=C3)CC(=O)OC

Isomeric SMILES

CCCCSC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC(=C3)CC(=O)OC

InChI

InChI=1S/C19H23N5O3S/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23)