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

Systemtic Name: 7-butyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(4-methyl-1,2,4-triazol-3-yl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(4-methyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C20H23N7O2S MolecularWeight: 425.50732

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4C

InChI

InChI=1S/C20H23N7O2S/c1-3-4-10-26-15(12-30-20-24-21-13-25(20)2)22-17-16(26)18(28)23-19(29)27(17)11-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,23,28,29)