8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]-1,3-dimethyl-xanthine Formula: C25H25N5O3S MolecularWeight: 475.5627

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCC4=CC=CC=C4C3)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCC4=CC=CC=C4C3)CC5=CC=CC=C5

InChI

InChI=1S/C25H25N5O3S/c1-27-22-21(23(32)28(2)25(27)33)30(14-17-8-4-3-5-9-17)24(26-22)34-16-20(31)29-13-12-18-10-6-7-11-19(18)15-29/h3-11H,12-16H2,1-2H3