3-butyl-7-(phenylmethyl)-8-thiophen-3-yl-purine-2,6-dione

Systemtic Name: 3-butyl-7-(phenylmethyl)-8-thiophen-3-yl-purine-2,6-dione Openeye Name: 7-benzyl-3-butyl-8-(3-thienyl)purine-2,6-dione CAS Name: 3-butyl-7-(phenylmethyl)-8-(3-thiophenyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione Traditional Name: 7-benzyl-3-butyl-8-(3-thienyl)xanthine Formula: C20H20N4O2S MolecularWeight: 380.4634

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CSC=C3)CC4=CC=CC=C4

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CSC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C20H20N4O2S/c1-2-3-10-23-18-16(19(25)22-20(23)26)24(12-14-7-5-4-6-8-14)17(21-18)15-9-11-27-13-15/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,25,26)