8-(chloromethyl)-3-methyl-1-(5-oxidanylhexyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(chloromethyl)-3-methyl-1-(5-oxidanylhexyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(chloromethyl)-1-(5-hydroxyhexyl)-3-methyl-purine-2,6-dione CAS Name: 8-(chloromethyl)-1-(5-hydroxyhexyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(chloromethyl)-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(chloromethyl)-1-(5-hydroxyhexyl)-3-methyl-xanthine Formula: C20H25ClN4O3 MolecularWeight: 404.8905

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)CCl)N(C1=O)C)O

Isomeric SMILES

CC(CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)CCl)N(C1=O)C)O

InChI

InChI=1S/C20H25ClN4O3/c1-14(26)8-6-7-11-24-19(27)17-18(23(2)20(24)28)22-16(12-21)25(17)13-15-9-4-3-5-10-15/h3-5,9-10,14,26H,6-8,11-13H2,1-2H3