2-(1H-imidazol-5-yl)ethanamine; phosphoric acid; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 2-(1H-imidazol-5-yl)ethylamine; phosphoric acid Formula: C13H22N7O6P MolecularWeight: 403.330841

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=C(NC=N1)CCN.OP(=O)(O)O

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=C(NC=N1)CCN.OP(=O)(O)O

InChI

InChI=1S/C8H10N4O2.C5H9N3.H3O4P/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;6-2-1-5-3-7-4-8-5;1-5(2,3)4/h4H,1-3H3;3-4H,1-2,6H2,(H,7,8);(H3,1,2,3,4)