8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-phenylsulfanylethyl)purine-2,6-dione

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-phenylsulfanylethyl)purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-phenylsulfanylethyl)purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-(phenylthio)ethyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-(2-phenylsulfanylethyl)purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-(phenylthio)ethyl]xanthine Formula: C23H23N5O2S MolecularWeight: 433.52602

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCSC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCSC5=CC=CC=C5

InChI

InChI=1S/C23H23N5O2S/c1-26-20-19(21(29)25-23(26)30)28(13-14-31-18-9-3-2-4-10-18)22(24-20)27-12-11-16-7-5-6-8-17(16)15-27/h2-10H,11-15H2,1H3,(H,25,29,30)