1,3-dimethyl-7H-purine-2,6-dione; 1-(2-methoxyphenyl)-N-methyl-propan-2-amine

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-(2-methoxyphenyl)-N-methyl-propan-2-amine Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-(2-methoxyphenyl)-N-methyl-propan-2-amine CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-(2-methoxyphenyl)-N-methyl-2-propanamine IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-(2-methoxyphenyl)-N-methylpropan-2-amine Traditional Name: [2-(2-methoxyphenyl)-1-methyl-ethyl]-methyl-amine; theophylline Formula: C18H25N5O3 MolecularWeight: 359.4228

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=CC=C1OC)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CC(CC1=CC=CC=C1OC)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C11H17NO.C7H8N4O2/c1-9(12-2)8-10-6-4-5-7-11(10)13-3;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h4-7,9,12H,8H2,1-3H3;3H,1-2H3,(H,8,9)