1-[(3-chlorophenyl)methyl]-3-methyl-8-(3-methylbutylamino)purin-3-ium-2,6-dione

Systemtic Name: 1-[(3-chlorophenyl)methyl]-3-methyl-8-(3-methylbutylamino)purin-3-ium-2,6-dione Openeye Name: 1-[(3-chlorophenyl)methyl]-8-(isopentylamino)-3-methyl-purin-3-ium-2,6-dione CAS Name: 1-[(3-chlorophenyl)methyl]-3-methyl-8-(3-methylbutylamino)purin-3-ium-2,6-dione IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-methyl-8-(3-methylbutylamino)purin-3-ium-2,6-dione Traditional Name: 1-(3-chlorobenzyl)-8-(isoamylamino)-3-methyl-purin-3-ium-2,6-quinone Formula: C18H21ClN5O2+ MolecularWeight: 374.84464

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC1=NC2=[N+](C(=O)N(C(=O)C2=N1)CC3=CC(=CC=C3)Cl)C

Isomeric SMILES

CC(C)CCNC1=NC2=[N+](C(=O)N(C(=O)C2=N1)CC3=CC(=CC=C3)Cl)C

InChI

InChI=1S/C18H20ClN5O2/c1-11(2)7-8-20-17-21-14-15(22-17)23(3)18(26)24(16(14)25)10-12-5-4-6-13(19)9-12/h4-6,9,11H,7-8,10H2,1-3H3/p+1