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

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 1,3,7-trimethylpurine-2,6-dione citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine citrate Formula: C14H15N4O9-3 MolecularWeight: 383.2903

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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

Isomeric SMILES

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

InChI

InChI=1S/C8H10N4O2.C6H8O7/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)/p-3