7-butyl-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]purine-2,6-dione CAS Name: 7-butyl-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]xanthine Formula: C25H26N4O4 MolecularWeight: 446.49834

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4COC5=CC=CC=C5O4

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)C[C@H]4COC5=CC=CC=C5O4

InChI

InChI=1S/C25H26N4O4/c1-2-3-13-27-17-26-23-22(27)24(30)29(25(31)28(23)14-18-9-5-4-6-10-18)15-19-16-32-20-11-7-8-12-21(20)33-19/h4-12,17,19H,2-3,13-16H2,1H3/t19-/m0/s1