7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione CAS Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[2-(4-morpholin-4-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C16H23ClN5O3S+ MolecularWeight: 400.90352

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCC[NH+]3CCOCC3)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C/CN1C2=C(N=C1SCC[NH+]3CCOCC3)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C16H22ClN5O3S/c1-11(17)3-4-22-12-13(20(2)15(24)19-14(12)23)18-16(22)26-10-7-21-5-8-25-9-6-21/h3H,4-10H2,1-2H3,(H,19,23,24)/p+1/b11-3-