9-[2-(4-methyl-3,5-dinitro-phenyl)ethyl]-3H-purin-6-one

Systemtic Name: 9-[2-(4-methyl-3,5-dinitro-phenyl)ethyl]-3H-purin-6-one Openeye Name: 9-[2-(4-methyl-3,5-dinitro-phenyl)ethyl]-3H-purin-6-one CAS Name: 9-[2-(4-methyl-3,5-dinitrophenyl)ethyl]-3H-purin-6-one IUPAC Name: 9-[2-(4-methyl-3,5-dinitrophenyl)ethyl]-3H-purin-6-one Traditional Name: 9-[2-(4-methyl-3,5-dinitro-phenyl)ethyl]-3H-purin-6-one Formula: C14H12N6O5 MolecularWeight: 344.28228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1[N+](=O)[O-])CCN2C=NC3=C2NC=NC3=O)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])CCN2C=NC3=C2NC=NC3=O)[N+](=O)[O-]

InChI

InChI=1S/C14H12N6O5/c1-8-10(19(22)23)4-9(5-11(8)20(24)25)2-3-18-7-17-12-13(18)15-6-16-14(12)21/h4-7H,2-3H2,1H3,(H,15,16,21)