7-(2-methoxyethyl)-8-(3-nitrophenyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(2-methoxyethyl)-8-(3-nitrophenyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-(2-methoxyethyl)-8-(3-nitrophenyl)purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-8-(3-nitrophenyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(2-methoxyethyl)-8-(3-nitrophenyl)purine-2,6-dione Traditional Name: 3-benzyl-7-(2-methoxyethyl)-8-(3-nitrophenyl)xanthine Formula: C21H19N5O5 MolecularWeight: 421.40606

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C2=C(N=C1C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

COCCN1C2=C(N=C1C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C21H19N5O5/c1-31-11-10-24-17-19(22-18(24)15-8-5-9-16(12-15)26(29)30)25(21(28)23-20(17)27)13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,23,27,28)