3,7-dimethylpurine-2,6-dione; 4-[2-(methylamino)-1-oxidanyl-ethyl]phenol

Systemtic Name: 3,7-dimethylpurine-2,6-dione; 4-[2-(methylamino)-1-oxidanyl-ethyl]phenol Openeye Name: 3,7-dimethylpurine-2,6-dione; 4-[1-hydroxy-2-(methylamino)ethyl]phenol CAS Name: 3,7-dimethylpurine-2,6-dione; 4-[1-hydroxy-2-(methylamino)ethyl]phenol IUPAC Name: 3,7-dimethylpurine-2,6-dione; 4-[1-hydroxy-2-(methylamino)ethyl]phenol Traditional Name: 4-[1-hydroxy-2-(methylamino)ethyl]phenol; theobromine Formula: C16H21N5O4 MolecularWeight: 347.36904

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Descriptors Computed from Structure

Canonical SMILES:

CNCC(C1=CC=C(C=C1)O)O.CN1C=NC2=C1C(=O)NC(=O)N2C

Isomeric SMILES

CNCC(C1=CC=C(C=C1)O)O.CN1C=NC2=C1C(=O)NC(=O)N2C

InChI

InChI=1S/C9H13NO2.C7H8N4O2/c1-10-6-9(12)7-2-4-8(11)5-3-7;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h2-5,9-12H,6H2,1H3;3H,1-2H3,(H,9,12,13)