3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione Openeye Name: 8-acetonylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxopropylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxopropylsulfanyl)purine-2,6-dione Traditional Name: 8-(acetonylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C17H18N4O3S MolecularWeight: 358.41482

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC(=O)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC(=O)C)N(C(=O)NC3=O)C

InChI

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