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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-(3-chloro-2-hydroxy-propyl)sulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-[(3-chloro-2-hydroxypropyl)thio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-[(3-chloro-2-hydroxy-propyl)thio]-3-methyl-xanthine Formula: C13H16Cl2N4O3S MolecularWeight: 379.26214

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C13H16Cl2N4O3S/c1-7(15)3-4-19-9-10(18(2)12(22)17-11(9)21)16-13(19)23-6-8(20)5-14/h3,8,20H,4-6H2,1-2H3,(H,17,21,22)/b7-3+