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

Systemtic Name: 2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; 3-methyl-8-piperazin-4-ium-1-yl-7-propan-2-yl-purine-2,6-dione Openeye Name: 2,4-dihydroxy-4-oxo-butanoate; 7-isopropyl-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 2,4-dihydroxy-4-oxobutanoate; 3-methyl-8-(1-piperazin-4-iumyl)-7-propan-2-ylpurine-2,6-dione IUPAC Name: 2,4-dihydroxy-4-oxobutanoate; 3-methyl-8-piperazin-4-ium-1-yl-7-propan-2-ylpurine-2,6-dione Traditional Name: 2,4-dihydroxy-4-keto-butyrate; 7-isopropyl-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C17H26N6O7 MolecularWeight: 426.42434

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)NC2=O)C.C(C(C(=O)[O-])O)C(=O)O

Isomeric SMILES

CC(C)N1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)NC2=O)C.C(C(C(=O)[O-])O)C(=O)O

InChI

InChI=1S/C13H20N6O2.C4H6O5/c1-8(2)19-9-10(17(3)13(21)16-11(9)20)15-12(19)18-6-4-14-5-7-18;5-2(4(8)9)1-3(6)7/h8,14H,4-7H2,1-3H3,(H,16,20,21);2,5H,1H2,(H,6,7)(H,8,9)