3-butyl-8-(3-methoxyphenyl)-7-pentyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-(3-methoxyphenyl)-7-pentyl-purine-2,6-dione Openeye Name: 3-butyl-8-(3-methoxyphenyl)-7-pentyl-purine-2,6-dione CAS Name: 3-butyl-8-(3-methoxyphenyl)-7-pentylpurine-2,6-dione IUPAC Name: 3-butyl-8-(3-methoxyphenyl)-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-3-butyl-8-(3-methoxyphenyl)xanthine Formula: C21H28N4O3 MolecularWeight: 384.47202

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1C3=CC(=CC=C3)OC)N(C(=O)NC2=O)CCCC

Isomeric SMILES

CCCCCN1C2=C(N=C1C3=CC(=CC=C3)OC)N(C(=O)NC2=O)CCCC

InChI

InChI=1S/C21H28N4O3/c1-4-6-8-13-24-17-19(25(12-7-5-2)21(27)23-20(17)26)22-18(24)15-10-9-11-16(14-15)28-3/h9-11,14H,4-8,12-13H2,1-3H3,(H,23,26,27)