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

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C19H24ClN6O4+ MolecularWeight: 435.88466

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC(COC4=CC=C(C=C4)Cl)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)C[C@H](COC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C19H23ClN6O4/c1-24-16-15(17(28)23-19(24)29)26(18(22-16)25-8-6-21-7-9-25)10-13(27)11-30-14-4-2-12(20)3-5-14/h2-5,13,21,27H,6-11H2,1H3,(H,23,28,29)/p+1/t13-/m1/s1