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

Systemtic Name: 8-[(4-azanyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-benzyl-7-butyl-purine-2,6-dione CAS Name: 8-[[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)thio]methyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-benzyl-7-butylpurine-2,6-dione Traditional Name: 8-[[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)thio]methyl]-3-benzyl-7-butyl-xanthine Formula: C22H26N8O2S MolecularWeight: 466.55924

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4N)C5CC5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4N)C5CC5

InChI

InChI=1S/C22H26N8O2S/c1-2-3-11-28-16(13-33-22-27-26-18(30(22)23)15-9-10-15)24-19-17(28)20(31)25-21(32)29(19)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13,23H2,1H3,(H,25,31,32)