4-[[2-azanyl-3,5-bis(bromanyl)phenyl]methylamino]cyclohexan-1-ol; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 4-[[2-azanyl-3,5-bis(bromanyl)phenyl]methylamino]cyclohexan-1-ol; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 4-[(2-amino-3,5-dibromo-phenyl)methylamino]cyclohexanol; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 4-[(2-amino-3,5-dibromophenyl)methylamino]-1-cyclohexanol; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 4-[(2-amino-3,5-dibromo-benzyl)amino]cyclohexanol; theophylline Formula: C20H26Br2N6O3 MolecularWeight: 558.26684

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O

InChI

InChI=1S/C13H18Br2N2O.C7H8N4O2/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h5-6,10-11,17-18H,1-4,7,16H2;3H,1-2H3,(H,8,9)