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

Systemtic Name: 4-[2,6-bis(oxidanylidene)-1-propyl-3,7-dihydropurin-8-yl]benzenesulfonic acid Openeye Name: 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid CAS Name: 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid IUPAC Name: 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid Traditional Name: 4-(2,6-diketo-1-propyl-3,7-dihydropurin-8-yl)besylic acid Formula: C14H14N4O5S MolecularWeight: 350.34976

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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

Isomeric SMILES

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C14H14N4O5S/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)