8-chloranyl-1,3-dimethyl-7-[(3-nitrophenyl)methyl]purine-2,6-dione

Systemtic Name: 8-chloranyl-1,3-dimethyl-7-[(3-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 8-chloro-1,3-dimethyl-7-[(3-nitrophenyl)methyl]purine-2,6-dione CAS Name: 8-chloro-1,3-dimethyl-7-[(3-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 8-chloro-1,3-dimethyl-7-[(3-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 8-chloro-1,3-dimethyl-7-(3-nitrobenzyl)xanthine Formula: C14H12ClN5O4 MolecularWeight: 349.72918

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CC3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C14H12ClN5O4/c1-17-11-10(12(21)18(2)14(17)22)19(13(15)16-11)7-8-4-3-5-9(6-8)20(23)24/h3-6H,7H2,1-2H3