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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(3-phenylpropylthio)purine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(3-phenylpropylthio)xanthine Formula: C19H21ClN4O2S MolecularWeight: 404.91364

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C19H21ClN4O2S/c1-13(20)10-11-24-15-16(23(2)18(26)22-17(15)25)21-19(24)27-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10H,6,9,11-12H2,1-2H3,(H,22,25,26)/b13-10+