7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-[2-(1-piperidyl)ethylsulfanyl]purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-[2-(1-piperidinyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(2-piperidinoethylthio)xanthine Formula: C17H24ClN5O2S MolecularWeight: 397.92276

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCCN3CCCCC3)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCCN3CCCCC3)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C17H24ClN5O2S/c1-12(18)6-9-23-13-14(21(2)16(25)20-15(13)24)19-17(23)26-11-10-22-7-4-3-5-8-22/h6H,3-5,7-11H2,1-2H3,(H,20,24,25)/b12-6+