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

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-xanthine Formula: C13H15ClN4O2S MolecularWeight: 326.8018

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCSC1=NC2=C(N1CC=C)C(=O)NC(=O)N2C)Cl

Isomeric SMILES

C/C(=C\CSC1=NC2=C(N1CC=C)C(=O)NC(=O)N2C)/Cl

InChI

InChI=1S/C13H15ClN4O2S/c1-4-6-18-9-10(17(3)12(20)16-11(9)19)15-13(18)21-7-5-8(2)14/h4-5H,1,6-7H2,2-3H3,(H,16,19,20)/b8-5+