8-(hexylamino)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(hexylamino)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 8-(hexylamino)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 8-(hexylamino)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 8-(hexylamino)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 8-(hexylamino)-1,3-dimethyl-7-(4-nitrobenzyl)xanthine Formula: C20H26N6O4 MolecularWeight: 414.45824

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC1=NC2=C(N1CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCCNC1=NC2=C(N1CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C20H26N6O4/c1-4-5-6-7-12-21-19-22-17-16(18(27)24(3)20(28)23(17)2)25(19)13-14-8-10-15(11-9-14)26(29)30/h8-11H,4-7,12-13H2,1-3H3,(H,21,22)