8-(butan-2-ylamino)-7-[(4-fluorophenyl)methyl]-3-methyl-9H-purin-7-ium-2,6-dione

Systemtic Name: 8-(butan-2-ylamino)-7-[(4-fluorophenyl)methyl]-3-methyl-9H-purin-7-ium-2,6-dione Openeye Name: 7-[(4-fluorophenyl)methyl]-3-methyl-8-(sec-butylamino)-9H-purin-7-ium-2,6-dione CAS Name: 8-(butan-2-ylamino)-7-[(4-fluorophenyl)methyl]-3-methyl-9H-purin-7-ium-2,6-dione IUPAC Name: 8-(butan-2-ylamino)-7-[(4-fluorophenyl)methyl]-3-methyl-9H-purin-7-ium-2,6-dione Traditional Name: 7-(4-fluorobenzyl)-3-methyl-8-(sec-butylamino)-9H-purin-7-ium-2,6-quinone Formula: C17H21FN5O2+ MolecularWeight: 346.379343

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)CC3=CC=C(C=C3)F

Isomeric SMILES

CCC(C)NC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)CC3=CC=C(C=C3)F

InChI

InChI=1S/C17H20FN5O2/c1-4-10(2)19-16-20-14-13(15(24)21-17(25)22(14)3)23(16)9-11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,24,25)/p+1