3-methyl-7-[(2R)-2-oxidanylpropyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2R)-2-oxidanylpropyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxypropyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxypropyl]-3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxypropyl]-3-methyl-xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)O

Isomeric SMILES

C[C@H](CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)O

InChI

InChI=1S/C20H26N6O3/c1-14(27)12-26-16-17(23(2)20(29)22-18(16)28)21-19(26)25-10-8-24(9-11-25)13-15-6-4-3-5-7-15/h3-7,14,27H,8-13H2,1-2H3,(H,22,28,29)/p+1/t14-/m1/s1