3-methyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione; 4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: 3-methyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione; 4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: 7-benzyl-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; 4-hydroxy-4-oxo-butanoate CAS Name: 4-hydroxy-4-oxobutanoate; 3-methyl-7-(phenylmethyl)-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione; 4-hydroxy-4-oxobutanoate Traditional Name: 7-benzyl-3-methyl-8-piperazin-4-ium-1-yl-xanthine; 4-hydroxy-4-keto-butyrate Formula: C21H26N6O6 MolecularWeight: 458.46774

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4.C(CC(=O)[O-])C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4.C(CC(=O)[O-])C(=O)O

InChI

InChI=1S/C17H20N6O2.C4H6O4/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22;5-3(6)1-2-4(7)8/h2-6,18H,7-11H2,1H3,(H,20,24,25);1-2H2,(H,5,6)(H,7,8)