3-butyl-7-methyl-8-[(2-nitrophenoxy)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[(2-nitrophenoxy)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[(2-nitrophenoxy)methyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[(2-nitrophenoxy)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(2-nitrophenoxy)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[(2-nitrophenoxy)methyl]xanthine Formula: C17H19N5O5 MolecularWeight: 373.36326

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC3=CC=CC=C3[N+](=O)[O-])C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC3=CC=CC=C3[N+](=O)[O-])C

InChI

InChI=1S/C17H19N5O5/c1-3-4-9-21-15-14(16(23)19-17(21)24)20(2)13(18-15)10-27-12-8-6-5-7-11(12)22(25)26/h5-8H,3-4,9-10H2,1-2H3,(H,19,23,24)