7-hexadecyl-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione

Systemtic Name: 7-hexadecyl-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione Openeye Name: 7-hexadecyl-3-methyl-8-(p-tolylmethylamino)purine-2,6-dione CAS Name: 7-hexadecyl-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione IUPAC Name: 7-hexadecyl-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione Traditional Name: 7-cetyl-3-methyl-8-[(4-methylbenzyl)amino]xanthine Formula: C30H47N5O2 MolecularWeight: 509.72648

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=C(N=C1NCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=C(N=C1NCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C30H47N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35-26-27(34(3)30(37)33-28(26)36)32-29(35)31-23-25-20-18-24(2)19-21-25/h18-21H,4-17,22-23H2,1-3H3,(H,31,32)(H,33,36,37)