8-(7-bromanyl-1,3-benzodioxol-5-yl)-3-butyl-7-(furan-2-ylmethyl)purine-2,6-dione

Systemtic Name: 8-(7-bromanyl-1,3-benzodioxol-5-yl)-3-butyl-7-(furan-2-ylmethyl)purine-2,6-dione Openeye Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-(2-furylmethyl)purine-2,6-dione CAS Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-(2-furanylmethyl)purine-2,6-dione IUPAC Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-(furan-2-ylmethyl)purine-2,6-dione Traditional Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-(2-furfuryl)xanthine Formula: C21H19BrN4O5 MolecularWeight: 487.30336

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C(=C3)Br)OCO4)CC5=CC=CO5

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C(=C3)Br)OCO4)CC5=CC=CO5

InChI

InChI=1S/C21H19BrN4O5/c1-2-3-6-25-19-16(20(27)24-21(25)28)26(10-13-5-4-7-29-13)18(23-19)12-8-14(22)17-15(9-12)30-11-31-17/h4-5,7-9H,2-3,6,10-11H2,1H3,(H,24,27,28)