sodium 4-[2,6-bis(oxidanylidene)-1-propyl-3,7-dihydropurin-8-yl]benzenesulfonate

Systemtic Name: sodium 4-[2,6-bis(oxidanylidene)-1-propyl-3,7-dihydropurin-8-yl]benzenesulfonate Openeye Name: sodium 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate CAS Name: sodium 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate IUPAC Name: sodium 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate Traditional Name: sodium 4-(2,6-diketo-1-propyl-3,7-dihydropurin-8-yl)besylate Formula: C14H13N4NaO5S MolecularWeight: 372.33159

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C14H14N4O5S.Na/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23;/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23);/q;+1/p-1