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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)N3CCCSC4=CC=CC=C43

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)N3CCCSC4=CC=CC=C43

InChI

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