3-(2-methoxyethyl)-8-(3-nitro-4-pyrrolidin-1-yl-phenyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-(2-methoxyethyl)-8-(3-nitro-4-pyrrolidin-1-yl-phenyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-(2-methoxyethyl)-8-(3-nitro-4-pyrrolidin-1-yl-phenyl)purine-2,6-dione CAS Name: 3-(2-methoxyethyl)-8-[3-nitro-4-(1-pyrrolidinyl)phenyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-(2-methoxyethyl)-8-(3-nitro-4-pyrrolidin-1-ylphenyl)purine-2,6-dione Traditional Name: 7-benzyl-3-(2-methoxyethyl)-8-(3-nitro-4-pyrrolidino-phenyl)xanthine Formula: C25H26N6O5 MolecularWeight: 490.51114

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])CC5=CC=CC=C5

Isomeric SMILES

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])CC5=CC=CC=C5

InChI

InChI=1S/C25H26N6O5/c1-36-14-13-29-23-21(24(32)27-25(29)33)30(16-17-7-3-2-4-8-17)22(26-23)18-9-10-19(20(15-18)31(34)35)28-11-5-6-12-28/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H,27,32,33)