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

Systemtic Name: 3-butyl-8-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 8-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 8-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-propylpurine-2,6-dione Traditional Name: 8-[[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)thio]methyl]-3-butyl-7-propyl-xanthine Formula: C23H29N7O2S MolecularWeight: 467.58706

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)CC4=CC=CC=C4)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)CC4=CC=CC=C4)CCC

InChI

InChI=1S/C23H29N7O2S/c1-4-6-13-30-20-19(21(31)25-22(30)32)29(12-5-2)18(24-20)15-33-23-27-26-17(28(23)3)14-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3,(H,25,31,32)