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

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C20H26ClN6O4+ MolecularWeight: 449.91124

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC(COC4=CC=C(C=C4)Cl)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)C[C@H](COC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C20H25ClN6O4/c1-24-17-16(18(29)25(2)20(24)30)27(19(23-17)26-9-7-22-8-10-26)11-14(28)12-31-15-5-3-13(21)4-6-15/h3-6,14,22,28H,7-12H2,1-2H3/p+1/t14-/m1/s1