8-(hexylamino)-3-methyl-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(hexylamino)-3-methyl-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(hexylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(hexylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(hexylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(hexylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-xanthine Formula: C22H31N5O4 MolecularWeight: 429.51264

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC1=NC2=C(N1CC(COC3=CC=C(C=C3)C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCNC1=NC2=C(N1CC(COC3=CC=C(C=C3)C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C22H31N5O4/c1-4-5-6-7-12-23-21-24-19-18(20(29)25-22(30)26(19)3)27(21)13-16(28)14-31-17-10-8-15(2)9-11-17/h8-11,16,28H,4-7,12-14H2,1-3H3,(H,23,24)(H,25,29,30)