3-butyl-7-methyl-8-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]purine-2,6-dione Openeye Name: 8-[[(4-allyloxyphenyl)methyl-methyl-amino]methyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]purine-2,6-dione Traditional Name: 8-[[(4-allyloxybenzyl)-methyl-amino]methyl]-3-butyl-7-methyl-xanthine Formula: C22H29N5O3 MolecularWeight: 411.49736

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CC3=CC=C(C=C3)OCC=C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CC3=CC=C(C=C3)OCC=C)C

InChI

InChI=1S/C22H29N5O3/c1-5-7-12-27-20-19(21(28)24-22(27)29)26(4)18(23-20)15-25(3)14-16-8-10-17(11-9-16)30-13-6-2/h6,8-11H,2,5,7,12-15H2,1,3-4H3,(H,24,28,29)