7-(ethoxymethyl)-1-(5-methyl-5-oxidanyl-hexyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(ethoxymethyl)-1-(5-methyl-5-oxidanyl-hexyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-(ethoxymethyl)-1-(5-hydroxy-5-methyl-hexyl)purine-2,6-dione CAS Name: 7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)purine-2,6-dione Traditional Name: 3-benzyl-7-(ethoxymethyl)-1-(5-hydroxy-5-methyl-hexyl)xanthine Formula: C22H30N4O4 MolecularWeight: 414.498

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Descriptors Computed from Structure

Canonical SMILES:

CCOCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CCCCC(C)(C)O

Isomeric SMILES

CCOCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CCCCC(C)(C)O

InChI

InChI=1S/C22H30N4O4/c1-4-30-16-24-15-23-19-18(24)20(27)25(13-9-8-12-22(2,3)29)21(28)26(19)14-17-10-6-5-7-11-17/h5-7,10-11,15,29H,4,8-9,12-14,16H2,1-3H3