3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C20H27N6O4+ MolecularWeight: 415.46618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C20H26N6O4/c1-13-5-3-4-6-15(13)30-12-14(27)11-26-16-17(24(2)20(29)23-18(16)28)22-19(26)25-9-7-21-8-10-25/h3-6,14,21,27H,7-12H2,1-2H3,(H,23,28,29)/p+1/t14-/m0/s1