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

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-xanthine Formula: C17H17ClN4O2S MolecularWeight: 376.86048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17ClN4O2S/c1-11(18)8-9-25-17-19-14-13(15(23)20-16(24)21(14)2)22(17)10-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,20,23,24)/b11-8+