1-cyclohexyl-7-methyl-8-(phenylmethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 1-cyclohexyl-7-methyl-8-(phenylmethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-benzyl-1-cyclohexyl-7-methyl-3-propyl-purine-2,6-dione CAS Name: 1-cyclohexyl-7-methyl-8-(phenylmethyl)-3-propylpurine-2,6-dione IUPAC Name: 8-benzyl-1-cyclohexyl-7-methyl-3-propylpurine-2,6-dione Traditional Name: 8-benzyl-1-cyclohexyl-7-methyl-3-propyl-xanthine Formula: C22H28N4O2 MolecularWeight: 380.48332

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)C3CCCCC3)N(C(=N2)CC4=CC=CC=C4)C

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)C3CCCCC3)N(C(=N2)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H28N4O2/c1-3-14-25-20-19(21(27)26(22(25)28)17-12-8-5-9-13-17)24(2)18(23-20)15-16-10-6-4-7-11-16/h4,6-7,10-11,17H,3,5,8-9,12-15H2,1-2H3