1,3-dimethyl-7H-purine-2,6-dione; 2,3,4,5,6-pentakis(oxidanyl)hexanal

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 2,3,4,5,6-pentakis(oxidanyl)hexanal Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 2,3,4,5,6-pentahydroxyhexanal CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 2,3,4,5,6-pentahydroxyhexanal IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 2,3,4,5,6-pentahydroxyhexanal Traditional Name: 2,3,4,5,6-pentahydroxyhexanal; theophylline Formula: C13H20N4O8 MolecularWeight: 360.3199

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(C(C(C(C(C=O)O)O)O)O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(C(C(C(C(C=O)O)O)O)O)O

InChI

InChI=1S/C7H8N4O2.C6H12O6/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;7-1-3(9)5(11)6(12)4(10)2-8/h3H,1-2H3,(H,8,9);1,3-6,8-12H,2H2