2-azanyl-7-benzo[b]pyren-6-yl-3H-purin-6-one

Systemtic Name: 2-azanyl-7-benzo[b]pyren-6-yl-3H-purin-6-one Openeye Name: 2-amino-7-benzo[b]pyren-6-yl-3H-purin-6-one CAS Name: 2-amino-7-(6-benzo[b]pyrenyl)-3H-purin-6-one IUPAC Name: 2-amino-7-benzo[b]pyren-6-yl-3H-purin-6-one Traditional Name: 2-amino-7-benzo[b]pyren-6-yl-3H-purin-6-one Formula: C25H15N5O MolecularWeight: 401.4195

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C3=C4C(=C2N5C=NC6=C5C(=O)N=C(N6)N)C=CC7=CC=CC(=C74)C=C3

Isomeric SMILES

C1=CC=C2C(=C1)C3=C4C(=C2N5C=NC6=C5C(=O)N=C(N6)N)C=CC7=CC=CC(=C74)C=C3

InChI

InChI=1S/C25H15N5O/c26-25-28-23-22(24(31)29-25)30(12-27-23)21-17-7-2-1-6-15(17)16-10-8-13-4-3-5-14-9-11-18(21)20(16)19(13)14/h1-12H,(H3,26,28,29,31)