8-tert-butyl-3-(3-iodanylpropyl)-7-(phenylmethyl)-1-propyl-purine-2,6-dione

Systemtic Name: 8-tert-butyl-3-(3-iodanylpropyl)-7-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 7-benzyl-8-tert-butyl-3-(3-iodopropyl)-1-propyl-purine-2,6-dione CAS Name: 8-tert-butyl-3-(3-iodopropyl)-7-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 7-benzyl-8-tert-butyl-3-(3-iodopropyl)-1-propylpurine-2,6-dione Traditional Name: 7-benzyl-8-tert-butyl-3-(3-iodopropyl)-1-propyl-xanthine Formula: C22H29IN4O2 MolecularWeight: 508.39573

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)C(C)(C)C)N(C1=O)CCCI

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)C(C)(C)C)N(C1=O)CCCI

InChI

InChI=1S/C22H29IN4O2/c1-5-13-26-19(28)17-18(25(21(26)29)14-9-12-23)24-20(22(2,3)4)27(17)15-16-10-7-6-8-11-16/h6-8,10-11H,5,9,12-15H2,1-4H3