8-[(E)-3-chloranylbut-2-enyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(E)-3-chlorobut-2-enyl]sulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(E)-3-chlorobut-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[(E)-3-chlorobut-2-enyl]thio]-1,3-dimethyl-xanthine Formula: C18H19ClN4O2S MolecularWeight: 390.88706

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C)Cl

Isomeric SMILES

C/C(=C\CSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C)/Cl

InChI

InChI=1S/C18H19ClN4O2S/c1-12(19)9-10-26-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3/b12-9+