3-[8-tert-butyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)-1-propyl-purin-3-yl]propanoic acid

Systemtic Name: 3-[8-tert-butyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)-1-propyl-purin-3-yl]propanoic acid Openeye Name: 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propyl-purin-3-yl)propanoic acid CAS Name: 3-[8-tert-butyl-2,6-dioxo-7-(phenylmethyl)-1-propyl-3-purinyl]propanoic acid IUPAC Name: 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)propanoic acid Traditional Name: 3-(7-benzyl-8-tert-butyl-2,6-diketo-1-propyl-purin-3-yl)propionic acid Formula: C22H28N4O4 MolecularWeight: 412.48212

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)C(C)(C)C)N(C1=O)CCC(=O)O

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)C(C)(C)C)N(C1=O)CCC(=O)O

InChI

InChI=1S/C22H28N4O4/c1-5-12-25-19(29)17-18(24(21(25)30)13-11-16(27)28)23-20(22(2,3)4)26(17)14-15-9-7-6-8-10-15/h6-10H,5,11-14H2,1-4H3,(H,27,28)