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

Systemtic Name: 9-[4-(2-hydroxyethyl)-3,5-dinitro-phenyl]-3H-purin-6-one Openeye Name: 9-[4-(2-hydroxyethyl)-3,5-dinitro-phenyl]-3H-purin-6-one CAS Name: 9-[4-(2-hydroxyethyl)-3,5-dinitrophenyl]-3H-purin-6-one IUPAC Name: 9-[4-(2-hydroxyethyl)-3,5-dinitrophenyl]-3H-purin-6-one Traditional Name: 9-[4-(2-hydroxyethyl)-3,5-dinitro-phenyl]-3H-purin-6-one Formula: C13H10N6O6 MolecularWeight: 346.2551

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1[N+](=O)[O-])CCO)[N+](=O)[O-])N2C=NC3=C2NC=NC3=O

Isomeric SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])CCO)[N+](=O)[O-])N2C=NC3=C2NC=NC3=O

InChI

InChI=1S/C13H10N6O6/c20-2-1-8-9(18(22)23)3-7(4-10(8)19(24)25)17-6-16-11-12(17)14-5-15-13(11)21/h3-6,20H,1-2H2,(H,14,15,21)