7-[(2S)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2S)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1S)-1-methylpropyl]purine-2,6-dione CAS Name: 7-[(2S)-butan-2-yl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1S)-1-methylpropyl]xanthine Formula: C15H25N6O2+ MolecularWeight: 321.398

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C2=C(N=C1N3CC[NH+](CC3)C)N(C(=O)NC2=O)C

Isomeric SMILES

CC[C@H](C)N1C2=C(N=C1N3CC[NH+](CC3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C15H24N6O2/c1-5-10(2)21-11-12(19(4)15(23)17-13(11)22)16-14(21)20-8-6-18(3)7-9-20/h10H,5-9H2,1-4H3,(H,17,22,23)/p+1/t10-/m0/s1