8-[(2R)-butan-2-yl]sulfanyl-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-[(2R)-butan-2-yl]sulfanyl-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 3-methyl-8-[(1R)-1-methylpropyl]sulfanyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[(2R)-butan-2-yl]thio]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[(2R)-butan-2-yl]sulfanyl-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 3-methyl-8-[[(1R)-1-methylpropyl]thio]-7-phenethyl-xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CC[C@@H](C)SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N4O2S/c1-4-12(2)25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,20,23,24)/t12-/m1/s1