8-chloranyl-1,3-dimethyl-9-[2-oxidanyl-3-(2-prop-2-enylphenoxy)propyl]purine-2,6-dione

Systemtic Name: 8-chloranyl-1,3-dimethyl-9-[2-oxidanyl-3-(2-prop-2-enylphenoxy)propyl]purine-2,6-dione Openeye Name: 9-[3-(2-allylphenoxy)-2-hydroxy-propyl]-8-chloro-1,3-dimethyl-purine-2,6-dione CAS Name: 8-chloro-9-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-chloro-9-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 9-[3-(2-allylphenoxy)-2-hydroxy-propyl]-8-chloro-1,3-dimethyl-xanthine Formula: C19H21ClN4O4 MolecularWeight: 404.84744

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC(COC3=CC=CC=C3CC=C)O)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC(COC3=CC=CC=C3CC=C)O)Cl

InChI

InChI=1S/C19H21ClN4O4/c1-4-7-12-8-5-6-9-14(12)28-11-13(25)10-24-16-15(21-18(24)20)17(26)23(3)19(27)22(16)2/h4-6,8-9,13,25H,1,7,10-11H2,2-3H3