3-methyl-8-[1-(methylamino)ethyl]-1-(5-oxidanylhexyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[1-(methylamino)ethyl]-1-(5-oxidanylhexyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1-(5-hydroxyhexyl)-3-methyl-8-[1-(methylamino)ethyl]purine-2,6-dione CAS Name: 1-(5-hydroxyhexyl)-3-methyl-8-[1-(methylamino)ethyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1-(5-hydroxyhexyl)-3-methyl-8-[1-(methylamino)ethyl]purine-2,6-dione Traditional Name: 7-benzyl-1-(5-hydroxyhexyl)-3-methyl-8-[1-(methylamino)ethyl]xanthine Formula: C22H31N5O3 MolecularWeight: 413.51324

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N5O3/c1-15(28)10-8-9-13-26-21(29)18-20(25(4)22(26)30)24-19(16(2)23-3)27(18)14-17-11-6-5-7-12-17/h5-7,11-12,15-16,23,28H,8-10,13-14H2,1-4H3