trisodium; 2-oxidanylpropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: trisodium; 2-oxidanylpropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione Openeye Name: trisodium 1,3,7-trimethylpurine-2,6-dione citrate CAS Name: trisodium; 2-hydroxypropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: trisodium; 2-hydroxypropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione Traditional Name: trisodium caffeine citrate Formula: C14H15N4Na3O9 MolecularWeight: 452.25961

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H10N4O2.C6H8O7.3Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3