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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C)Cl

Isomeric SMILES

C/C(=C\CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C)/Cl

InChI

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