6-methylsulfanyl-7-(phenylmethyl)-3-propyl-purin-2-one

Systemtic Name: 6-methylsulfanyl-7-(phenylmethyl)-3-propyl-purin-2-one Openeye Name: 7-benzyl-6-methylsulfanyl-3-propyl-purin-2-one CAS Name: 6-(methylthio)-7-(phenylmethyl)-3-propyl-2-purinone IUPAC Name: 7-benzyl-6-methylsulfanyl-3-propylpurin-2-one Traditional Name: 7-benzyl-6-(methylthio)-3-propyl-purin-2-one Formula: C16H18N4OS MolecularWeight: 314.40532

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=NC1=O)SC)N(C=N2)CC3=CC=CC=C3

Isomeric SMILES

CCCN1C2=C(C(=NC1=O)SC)N(C=N2)CC3=CC=CC=C3

InChI

InChI=1S/C16H18N4OS/c1-3-9-20-14-13(15(22-2)18-16(20)21)19(11-17-14)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3