1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(2-morpholinoethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[2-(4-morpholinyl)ethylthio]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(2-morpholinoethylthio)-7-(3-phenylpropyl)xanthine Formula: C22H29N5O3S MolecularWeight: 443.56236

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCOCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCOCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H29N5O3S/c1-24-19-18(20(28)25(2)22(24)29)27(10-6-9-17-7-4-3-5-8-17)21(23-19)31-16-13-26-11-14-30-15-12-26/h3-5,7-8H,6,9-16H2,1-2H3