8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-7-phenethyl-xanthine Formula: C18H19ClN4O2S MolecularWeight: 390.88706

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C)Cl

Isomeric SMILES

C/C(=C\CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C)/Cl

InChI

InChI=1S/C18H19ClN4O2S/c1-12(19)9-11-26-18-20-15-14(16(24)21-17(25)22(15)2)23(18)10-8-13-6-4-3-5-7-13/h3-7,9H,8,10-11H2,1-2H3,(H,21,24,25)/b12-9+