3-butyl-7-ethyl-8-[(5-nitro-2,3-dihydroindol-1-yl)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(5-nitro-2,3-dihydroindol-1-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(5-nitroindolin-1-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(5-nitro-2,3-dihydroindol-1-yl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(5-nitro-2,3-dihydroindol-1-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(5-nitroindolin-1-yl)methyl]xanthine Formula: C20H24N6O4 MolecularWeight: 412.44236

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCC4=C3C=CC(=C4)[N+](=O)[O-])CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCC4=C3C=CC(=C4)[N+](=O)[O-])CC

InChI

InChI=1S/C20H24N6O4/c1-3-5-9-25-18-17(19(27)22-20(25)28)24(4-2)16(21-18)12-23-10-8-13-11-14(26(29)30)6-7-15(13)23/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,22,27,28)