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

Systemtic Name: 3-methyl-8-(methylaminomethyl)-1-(5-oxidanylhexyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1-(5-hydroxyhexyl)-3-methyl-8-(methylaminomethyl)purine-2,6-dione CAS Name: 1-(5-hydroxyhexyl)-3-methyl-8-(methylaminomethyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1-(5-hydroxyhexyl)-3-methyl-8-(methylaminomethyl)purine-2,6-dione Traditional Name: 7-benzyl-1-(5-hydroxyhexyl)-3-methyl-8-(methylaminomethyl)xanthine Formula: C21H29N5O3 MolecularWeight: 399.48666

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N5O3/c1-15(27)9-7-8-12-25-20(28)18-19(24(3)21(25)29)23-17(13-22-2)26(18)14-16-10-5-4-6-11-16/h4-6,10-11,15,22,27H,7-9,12-14H2,1-3H3