1,3-dimethyl-7H-purine-2,6-dione; 3-(2-methoxyphenoxy)propane-1,2-diol

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 3-(2-methoxyphenoxy)propane-1,2-diol Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 3-(2-methoxyphenoxy)propane-1,2-diol CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 3-(2-methoxyphenoxy)propane-1,2-diol IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 3-(2-methoxyphenoxy)propane-1,2-diol Traditional Name: 3-(2-methoxyphenoxy)propane-1,2-diol; theophylline Formula: C17H22N4O6 MolecularWeight: 378.37978

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC1=CC=CC=C1OCC(CO)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC1=CC=CC=C1OCC(CO)O

InChI

InChI=1S/C10H14O4.C7H8N4O2/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h2-5,8,11-12H,6-7H2,1H3;3H,1-2H3,(H,8,9)