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1,3,7-trimethylpurine-2,6-dione benzoate

1,3,7-trimethylpurine-2,6-dione benzoate

Systemtic Name:1,3,7-trimethylpurine-2,6-dione benzoate
Openeye Name:1,3,7-trimethylpurine-2,6-dione benzoate
CAS Name:1,3,7-trimethylpurine-2,6-dione benzoate
IUPAC Name:1,3,7-trimethylpurine-2,6-dione benzoate
Traditional Name:caffeine benzoate
Formula: C15H15N4O4-
MolecularWeight: 315.304
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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-]


Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-]


InChI

InChI=1S/C8H10N4O2.C7H6O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6/h4H,1-3H3;1-5H,(H,8,9)/p-1


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