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

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-3-propan-2-yloxy-propyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2S)-2-hydroxy-3-isopropoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-7-[(2S)-2-hydroxy-3-isopropoxy-propyl]-3-methyl-xanthine Formula: C18H31N6O4+ MolecularWeight: 395.47654

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CC(COC(C)C)O)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2C[C@@H](COC(C)C)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C18H30N6O4/c1-5-22-6-8-23(9-7-22)17-19-15-14(16(26)20-18(27)21(15)4)24(17)10-13(25)11-28-12(2)3/h12-13,25H,5-11H2,1-4H3,(H,20,26,27)/p+1/t13-/m0/s1