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

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2S)-2-oxidanyl-3-propan-2-yloxy-propyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-isopropoxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-isopropoxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C17H29N6O4+ MolecularWeight: 381.44996

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H28N6O4/c1-11(2)27-10-12(24)9-23-13-14(21(4)17(26)19-15(13)25)18-16(23)22-7-5-20(3)6-8-22/h11-12,24H,5-10H2,1-4H3,(H,19,25,26)/p+1/t12-/m0/s1