8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-7-methyl-1,3-dipropyl-purine-2,6-dione

Systemtic Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-7-methyl-1,3-dipropyl-purine-2,6-dione Openeye Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-7-methyl-1,3-dipropyl-purine-2,6-dione CAS Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione IUPAC Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione Traditional Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-7-methyl-1,3-dipropyl-xanthine Formula: C21H24N4O4 MolecularWeight: 396.43966

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C=CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C21H24N4O4/c1-4-10-24-19-18(20(26)25(11-5-2)21(24)27)23(3)17(22-19)9-7-14-6-8-15-16(12-14)29-13-28-15/h6-9,12H,4-5,10-11,13H2,1-3H3/b9-7+