2-acetyloxybenzoic acid; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 2-acetyloxybenzoic acid; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-acetoxybenzoic acid; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-acetyloxybenzoic acid; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-acetyloxybenzoic acid; 1,3,7-trimethylpurine-2,6-dione Traditional Name: 2-acetoxybenzoic acid; caffeine Formula: C17H18N4O6 MolecularWeight: 374.34802

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C9H8O4.C8H10N4O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2-5H,1H3,(H,11,12);4H,1-3H3