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1,3-dimethyl-7H-purine-2,6-dione; (2S)-5-oxidanylidenepyrrolidine-2-carboxylic acid

1,3-dimethyl-7H-purine-2,6-dione; (2S)-5-oxidanylidenepyrrolidine-2-carboxylic acid

Systemtic Name:1,3-dimethyl-7H-purine-2,6-dione; (2S)-5-oxidanylidenepyrrolidine-2-carboxylic acid
Openeye Name:1,3-dimethyl-7H-purine-2,6-dione; (2S)-5-oxopyrrolidine-2-carboxylic acid
CAS Name:1,3-dimethyl-7H-purine-2,6-dione; (2S)-5-oxo-2-pyrrolidinecarboxylic acid
IUPAC Name:1,3-dimethyl-7H-purine-2,6-dione; (2S)-5-oxopyrrolidine-2-carboxylic acid
Traditional Name:(2S)-5-ketoproline; theophylline
Formula: C12H15N5O5
MolecularWeight: 309.278
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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1CC(=O)NC1C(=O)O


Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1CC(=O)N[C@@H]1C(=O)O


InChI

InChI=1S/C7H8N4O2.C5H7NO3/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;7-4-2-1-3(6-4)5(8)9/h3H,1-2H3,(H,8,9);3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1


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