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

Systemtic Name: 2-acetyloxybenzoic acid; 2-oxidanylbenzamide; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-acetoxybenzoic acid; 2-hydroxybenzamide; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-acetyloxybenzoic acid; 2-hydroxybenzamide; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-acetyloxybenzoic acid; 2-hydroxybenzamide; 1,3,7-trimethylpurine-2,6-dione Traditional Name: 2-acetoxybenzoic acid; caffeine; salicylamide Formula: C24H25N5O8 MolecularWeight: 511.484

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C(=C1)C(=O)N)O

Isomeric SMILES

CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C(=C1)C(=O)N)O

InChI

InChI=1S/C9H8O4.C8H10N4O2.C7H7NO2/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;8-7(10)5-3-1-2-4-6(5)9/h2-5H,1H3,(H,11,12);4H,1-3H3;1-4,9H,(H2,8,10)