3-butyl-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 8-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 8-[[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-3-butyl-7-propyl-xanthine Formula: C24H29N7O2S MolecularWeight: 479.59776

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC=C)C4=CC=CC=C4)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC=C)C4=CC=CC=C4)CCC

InChI

InChI=1S/C24H29N7O2S/c1-4-7-15-30-21-19(22(32)26-23(30)33)29(13-5-2)18(25-21)16-34-24-28-27-20(31(24)14-6-3)17-11-9-8-10-12-17/h6,8-12H,3-5,7,13-16H2,1-2H3,(H,26,32,33)