8-[(4-cyclopropylcarbonylpiperazin-1-ium-1-yl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(4-cyclopropylcarbonylpiperazin-1-ium-1-yl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-7-isopentyl-purine-2,6-dione CAS Name: 8-[[4-[cyclopropyl(oxo)methyl]-1-piperazin-1-iumyl]methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 3-benzyl-8-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-7-isoamyl-xanthine Formula: C26H35N6O3+ MolecularWeight: 479.5945

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C(=O)C5CC5

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C(=O)C5CC5

InChI

InChI=1S/C26H34N6O3/c1-18(2)10-11-31-21(17-29-12-14-30(15-13-29)25(34)20-8-9-20)27-23-22(31)24(33)28-26(35)32(23)16-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H,28,33,35)/p+1