7-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)purine-2,6-dione CAS Name: 7-butyl-8-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]xanthine Formula: C26H28N4O4S MolecularWeight: 492.58992

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C26H28N4O4S/c1-2-3-12-29-22(17-35-19-10-11-20-21(15-19)34-14-7-13-33-20)27-24-23(29)25(31)28-26(32)30(24)16-18-8-5-4-6-9-18/h4-6,8-11,15H,2-3,7,12-14,16-17H2,1H3,(H,28,31,32)