disodium; 3,7-dimethyl-6-oxidanylidene-purin-2-olate; 2-oxidanylbenzoate; hydrate

Systemtic Name: disodium; 3,7-dimethyl-6-oxidanylidene-purin-2-olate; 2-oxidanylbenzoate; hydrate Openeye Name: disodium; 3,7-dimethyl-6-oxo-purin-2-olate; 2-hydroxybenzoate; hydrate CAS Name: disodium; 3,7-dimethyl-6-oxo-2-purinolate; 2-hydroxybenzoate; hydrate IUPAC Name: disodium; 3,7-dimethyl-6-oxopurin-2-olate; 2-hydroxybenzoate; hydrate Traditional Name: disodium; 6-keto-3,7-dimethyl-purin-2-olate; salicylate; hydrate Formula: C14H14N4Na2O6 MolecularWeight: 380.2637

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N=C(N2C)[O-].C1=CC=C(C(=C1)C(=O)[O-])O.O.[Na+].[Na+]

Isomeric SMILES

CN1C=NC2=C1C(=O)N=C(N2C)[O-].C1=CC=C(C(=C1)C(=O)[O-])O.O.[Na+].[Na+]

InChI

InChI=1S/C7H8N4O2.C7H6O3.2Na.H2O/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;;;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);;;1H2/q;;2*+1;/p-2