2,3-bis(oxidanyl)butanedioic acid; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 2,3-bis(oxidanyl)butanedioic acid; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 2,3-dihydroxybutanedioic acid; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 2,3-dihydroxybutanedioic acid; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 2,3-dihydroxybutanedioic acid; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: tartaric acid; theophylline Formula: C11H14N4O8 MolecularWeight: 330.25086

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C4H6O6/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;5-1(3(7)8)2(6)4(9)10/h3H,1-2H3,(H,8,9);1-2,5-6H,(H,7,8)(H,9,10)