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

Systemtic Name: 7-[(2R)-3-(4-methoxyphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C21H29N6O5+ MolecularWeight: 445.49216

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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)OC)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)OC)O

InChI

InChI=1S/C21H28N6O5/c1-24-18-17(19(29)25(2)21(24)30)27(20(23-18)26-10-8-22-9-11-26)12-14(28)13-32-16-6-4-15(31-3)5-7-16/h4-7,14,22,28H,8-13H2,1-3H3/p+1/t14-/m1/s1