1,3-dimethyl-8-[(1-oxidanylcyclohexyl)methylamino]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[(1-oxidanylcyclohexyl)methylamino]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(1-hydroxycyclohexyl)methylamino]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[(1-hydroxycyclohexyl)methylamino]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(1-hydroxycyclohexyl)methylamino]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(1-hydroxycyclohexyl)methylamino]-1,3-dimethyl-xanthine Formula: C21H27N5O3 MolecularWeight: 397.47078

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3(CCCCC3)O)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3(CCCCC3)O)CC4=CC=CC=C4

InChI

InChI=1S/C21H27N5O3/c1-24-17-16(18(27)25(2)20(24)28)26(13-15-9-5-3-6-10-15)19(23-17)22-14-21(29)11-7-4-8-12-21/h3,5-6,9-10,29H,4,7-8,11-14H2,1-2H3,(H,22,23)