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

Systemtic Name: 3,7-bis(2-methylpropyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione Openeye Name: 3,7-diisobutyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione CAS Name: 3,7-bis(2-methylpropyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione IUPAC Name: 3,7-bis(2-methylpropyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]purine-2,6-dione Traditional Name: 3,7-diisobutyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]xanthine Formula: C22H27N5O6 MolecularWeight: 457.47968

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C22H27N5O6/c1-13(2)7-24-11-23-20-18(24)21(28)26(22(29)25(20)8-14(3)4)9-15-5-17(27(30)31)6-16-10-32-12-33-19(15)16/h5-6,11,13-14H,7-10,12H2,1-4H3