1-[2-[3-[(6-azanyl-7H-purin-8-yl)sulfanyl]-2-oxidanylidene-propoxy]phenyl]-3-methyl-butan-1-one

Systemtic Name: 1-[2-[3-[(6-azanyl-7H-purin-8-yl)sulfanyl]-2-oxidanylidene-propoxy]phenyl]-3-methyl-butan-1-one Openeye Name: 1-[2-[3-[(6-amino-7H-purin-8-yl)sulfanyl]-2-oxo-propoxy]phenyl]-3-methyl-butan-1-one CAS Name: 1-[2-[3-[(6-amino-7H-purin-8-yl)thio]-2-oxopropoxy]phenyl]-3-methyl-1-butanone IUPAC Name: 1-[2-[3-[(6-amino-7H-purin-8-yl)sulfanyl]-2-oxopropoxy]phenyl]-3-methylbutan-1-one Traditional Name: 1-[2-[3-[(6-amino-7H-purin-8-yl)thio]-2-keto-propoxy]phenyl]-3-methyl-butan-1-one Formula: C19H21N5O3S MolecularWeight: 399.46674

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)C1=CC=CC=C1OCC(=O)CSC2=NC3=C(N2)C(=NC=N3)N

Isomeric SMILES

CC(C)CC(=O)C1=CC=CC=C1OCC(=O)CSC2=NC3=C(N2)C(=NC=N3)N

InChI

InChI=1S/C19H21N5O3S/c1-11(2)7-14(26)13-5-3-4-6-15(13)27-8-12(25)9-28-19-23-16-17(20)21-10-22-18(16)24-19/h3-6,10-11H,7-9H2,1-2H3,(H3,20,21,22,23,24)