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

Systemtic Name: sodium; 2-azanylethanoate; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: sodium; 2-aminoacetate; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: sodium; 2-aminoacetate; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: sodium; 2-aminoacetate; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: sodium; 2-aminoacetate; theophylline Formula: C9H12N5NaO4 MolecularWeight: 277.21245

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1