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sodium; 1,3-dimethyl-7H-purine-2,6-dione; 4-methoxybenzoate

sodium; 1,3-dimethyl-7H-purine-2,6-dione; 4-methoxybenzoate

Systemtic Name:sodium; 1,3-dimethyl-7H-purine-2,6-dione; 4-methoxybenzoate
Openeye Name:sodium; 1,3-dimethyl-7H-purine-2,6-dione; 4-methoxybenzoate
CAS Name:sodium; 1,3-dimethyl-7H-purine-2,6-dione; 4-methoxybenzoate
IUPAC Name:sodium; 1,3-dimethyl-7H-purine-2,6-dione; 4-methoxybenzoate
Traditional Name:sodium; 4-methoxybenzoate; theophylline
Formula: C15H15N4NaO5
MolecularWeight: 354.29317
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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC1=CC=C(C=C1)C(=O)[O-].[Na+]


Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC1=CC=C(C=C1)C(=O)[O-].[Na+]


InChI

InChI=1S/C8H8O3.C7H8N4O2.Na/c1-11-7-4-2-6(3-5-7)8(9)10;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h2-5H,1H3,(H,9,10);3H,1-2H3,(H,8,9);/q;;+1/p-1


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