7-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-[(phenylmethyl)amino]purine-2,6-dione

Systemtic Name: 7-[3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-[(phenylmethyl)amino]purine-2,6-dione Openeye Name: 8-(benzylamino)-7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-(benzylamino)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(benzylamino)-7-[3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C22H22ClN5O4 MolecularWeight: 455.89418

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CC(COC4=CC=C(C=C4)Cl)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CC(COC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C22H22ClN5O4/c1-27-19-18(20(30)26-22(27)31)28(21(25-19)24-11-14-5-3-2-4-6-14)12-16(29)13-32-17-9-7-15(23)8-10-17/h2-10,16,29H,11-13H2,1H3,(H,24,25)(H,26,30,31)