1,3-dimethyl-7H-purine-2,6-dione; 2-(methylamino)-1-phenyl-propan-1-ol

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-(methylamino)-1-phenyl-propan-1-ol Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-(methylamino)-1-phenyl-propan-1-ol CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-(methylamino)-1-phenyl-1-propanol IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-(methylamino)-1-phenylpropan-1-ol Traditional Name: 2-(methylamino)-1-phenyl-propan-1-ol; theophylline Formula: C17H23N5O3 MolecularWeight: 345.39622

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C1=CC=CC=C1)O)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CC(C(C1=CC=CC=C1)O)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C10H15NO.C7H8N4O2/c1-8(11-2)10(12)9-6-4-3-5-7-9;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-8,10-12H,1-2H3;3H,1-2H3,(H,8,9)