3-butyl-7-(furan-2-ylmethyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-(furan-2-ylmethyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-(2-furylmethyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-(2-furanylmethyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-(furan-2-ylmethyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-(2-furfuryl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]xanthine Formula: C23H23N5O7 MolecularWeight: 481.45802

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)N(C=N2)CC5=CC=CO5

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)N(C=N2)CC5=CC=CO5

InChI

InChI=1S/C23H23N5O7/c1-2-3-6-26-21-19(25(13-24-21)11-18-5-4-7-34-18)22(29)27(23(26)30)10-15-8-17(28(31)32)9-16-12-33-14-35-20(15)16/h4-5,7-9,13H,2-3,6,10-12,14H2,1H3