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

Systemtic Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(pentylamino)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(pentylamino)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(pentylamino)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(pentylamino)purine-2,6-dione Traditional Name: 8-(amylamino)-1,3-dimethyl-7-(4-nitrobenzyl)xanthine Formula: C19H24N6O4 MolecularWeight: 400.43166

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC1=NC2=C(N1CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCNC1=NC2=C(N1CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C19H24N6O4/c1-4-5-6-11-20-18-21-16-15(17(26)23(3)19(27)22(16)2)24(18)12-13-7-9-14(10-8-13)25(28)29/h7-10H,4-6,11-12H2,1-3H3,(H,20,21)