3-butyl-8-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxidanylidene-propyl]-7-(2-methylpropyl)purine-2,6-dione

Systemtic Name: 3-butyl-8-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxidanylidene-propyl]-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 3-butyl-7-isobutyl-8-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxo-propyl]purine-2,6-dione CAS Name: 3-butyl-8-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 3-butyl-8-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-butyl-7-isobutyl-8-[3-keto-3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propyl]xanthine Formula: C26H35N5O3S MolecularWeight: 497.6528

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCC(SC4=CC=CC=C43)C)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCC(SC4=CC=CC=C43)C)CC(C)C

InChI

InChI=1S/C26H35N5O3S/c1-5-6-14-30-24-23(25(33)28-26(30)34)31(16-17(2)3)21(27-24)11-12-22(32)29-15-13-18(4)35-20-10-8-7-9-19(20)29/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,28,33,34)