1,3-dimethyl-8-(naphthalen-2-ylmethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(naphthalen-2-ylmethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(2-naphthylmethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(2-naphthalenylmethylthio)-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(naphthalen-2-ylmethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(2-naphthylmethylthio)-7-(3-phenylpropyl)xanthine Formula: C27H26N4O2S MolecularWeight: 470.58594

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC4=CC=CC=C4C=C3)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC4=CC=CC=C4C=C3)CCCC5=CC=CC=C5

InChI

InChI=1S/C27H26N4O2S/c1-29-24-23(25(32)30(2)27(29)33)31(16-8-11-19-9-4-3-5-10-19)26(28-24)34-18-20-14-15-21-12-6-7-13-22(21)17-20/h3-7,9-10,12-15,17H,8,11,16,18H2,1-2H3