disodium; 3,7-dimethyl-6-oxidanylidene-5H-purin-7-ium-2-olate; 2-oxidanylbenzoate; hydrate

Systemtic Name: disodium; 3,7-dimethyl-6-oxidanylidene-5H-purin-7-ium-2-olate; 2-oxidanylbenzoate; hydrate Openeye Name: disodium; 3,7-dimethyl-6-oxo-5H-purin-7-ium-2-olate; 2-hydroxybenzoate; hydrate CAS Name: disodium; 3,7-dimethyl-6-oxo-5H-purin-7-ium-2-olate; 2-hydroxybenzoate; hydrate IUPAC Name: disodium; 3,7-dimethyl-6-oxo-5H-purin-7-ium-2-olate; 2-hydroxybenzoate; hydrate Traditional Name: disodium; 6-keto-3,7-dimethyl-5H-purin-7-ium-2-olate; salicylate; hydrate Formula: C14H15N4Na2O6+ MolecularWeight: 381.27164

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC=[N+](C2C(=O)N=C1[O-])C.C1=CC=C(C(=C1)C(=O)[O-])O.O.[Na+].[Na+]

Isomeric SMILES

CN1C2=NC=[N+](C2C(=O)N=C1[O-])C.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;;;/h3-4H,1-2H3;1-4,8H,(H,9,10);;;1H2/q;;2*+1;/p-1