7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-[4-(phenylmethyl)piperidin-1-yl]purine-2,6-dione

Systemtic Name: 7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-[4-(phenylmethyl)piperidin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzyl-1-piperidyl)-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[4-(phenylmethyl)-1-piperidinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-yl)-7-[(Z)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperidino)-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C22H26ClN5O2 MolecularWeight: 427.92714

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1N3CCC(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C/CN1C2=C(N=C1N3CCC(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C22H26ClN5O2/c1-15(23)8-13-28-18-19(26(2)22(30)25-20(18)29)24-21(28)27-11-9-17(10-12-27)14-16-6-4-3-5-7-16/h3-8,17H,9-14H2,1-2H3,(H,25,29,30)/b15-8-