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

Systemtic Name: 7-butyl-8-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C24H29N7O2S MolecularWeight: 479.59776

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4CC)C5CC5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4CC)C5CC5

InChI

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