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

Systemtic Name: 2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; 3-methyl-7-(1-phenylethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 2,4-dihydroxy-4-oxo-butanoate; 3-methyl-7-(1-phenylethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 2,4-dihydroxy-4-oxobutanoate; 3-methyl-7-(1-phenylethyl)-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 2,4-dihydroxy-4-oxobutanoate; 3-methyl-7-(1-phenylethyl)-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 2,4-dihydroxy-4-keto-butyrate; 3-methyl-7-(1-phenylethyl)-8-piperazin-4-ium-1-yl-xanthine Formula: C22H28N6O7 MolecularWeight: 488.49372

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C.C(C(C(=O)[O-])O)C(=O)O

Isomeric SMILES

CC(C1=CC=CC=C1)N2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C.C(C(C(=O)[O-])O)C(=O)O

InChI

InChI=1S/C18H22N6O2.C4H6O5/c1-12(13-6-4-3-5-7-13)24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-10-8-19-9-11-23;5-2(4(8)9)1-3(6)7/h3-7,12,19H,8-11H2,1-2H3,(H,21,25,26);2,5H,1H2,(H,6,7)(H,8,9)