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1,3-dimethyl-7H-purine-2,6-dione; 7H-purine

1,3-dimethyl-7H-purine-2,6-dione; 7H-purine

Systemtic Name:1,3-dimethyl-7H-purine-2,6-dione; 7H-purine
Openeye Name:1,3-dimethyl-7H-purine-2,6-dione; 7H-purine
CAS Name:1,3-dimethyl-7H-purine-2,6-dione; 7H-purine
IUPAC Name:1,3-dimethyl-7H-purine-2,6-dione; 7H-purine
Traditional Name:7H-purine; theophylline
Formula: C12H12N8O2
MolecularWeight: 300.27608
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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=C2C(=NC=N1)N=CN2


Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=C2C(=NC=N1)N=CN2


InChI

InChI=1S/C7H8N4O2.C5H4N4/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4-5(8-2-6-1)9-3-7-4/h3H,1-2H3,(H,8,9);1-3H,(H,6,7,8,9)


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