3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-(4-phenyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-(4-phenylpiperazino)xanthine Formula: C21H28N6O2 MolecularWeight: 396.48602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H28N6O2/c1-15(2)9-10-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-13-11-25(12-14-26)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,23,28,29)