3,7-dimethyl-8-(2-oxidanylidenepropylsulfanyl)-1-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-(2-oxidanylidenepropylsulfanyl)-1-(phenylmethyl)purine-2,6-dione Openeye Name: 8-acetonylsulfanyl-1-benzyl-3,7-dimethyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-(2-oxopropylthio)-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-3,7-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione Traditional Name: 8-(acetonylthio)-1-benzyl-3,7-dimethyl-xanthine Formula: C17H18N4O3S MolecularWeight: 358.41482

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC=CC=C3

Isomeric SMILES

CC(=O)CSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O3S/c1-11(22)10-25-16-18-14-13(19(16)2)15(23)21(17(24)20(14)3)9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3