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

Systemtic Name: 7-butyl-8-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C25H29N7O2S MolecularWeight: 491.60846

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4C5CC5)C6CC6

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4C5CC5)C6CC6

InChI

InChI=1S/C25H29N7O2S/c1-2-3-13-30-19(15-35-25-29-28-21(17-9-10-17)32(25)18-11-12-18)26-22-20(30)23(33)27-24(34)31(22)14-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3,(H,27,33,34)