8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-(2-oxidanyl-4-phenyl-butyl)purine-2,6-dione

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-(2-oxidanyl-4-phenyl-butyl)purine-2,6-dione Openeye Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-(2-hydroxy-4-phenyl-butyl)-3-methyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-7-(2-hydroxy-4-phenylbutyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-(2-hydroxy-4-phenylbutyl)-3-methylpurine-2,6-dione Traditional Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-7-(2-hydroxy-4-phenyl-butyl)-3-methyl-xanthine Formula: C20H23ClN4O3S MolecularWeight: 434.93962

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCSC1=NC2=C(N1CC(CCC3=CC=CC=C3)O)C(=O)NC(=O)N2C)Cl

Isomeric SMILES

C/C(=C\CSC1=NC2=C(N1CC(CCC3=CC=CC=C3)O)C(=O)NC(=O)N2C)/Cl

InChI

InChI=1S/C20H23ClN4O3S/c1-13(21)10-11-29-20-22-17-16(18(27)23-19(28)24(17)2)25(20)12-15(26)9-8-14-6-4-3-5-7-14/h3-7,10,15,26H,8-9,11-12H2,1-2H3,(H,23,27,28)/b13-10+