3-[3,9-dimethyl-2,6-bis(oxidanylidene)-8-(4-piperidin-4-ylphenyl)purin-1-yl]propanoic acid

Systemtic Name: 3-[3,9-dimethyl-2,6-bis(oxidanylidene)-8-(4-piperidin-4-ylphenyl)purin-1-yl]propanoic acid Openeye Name: 3-[3,9-dimethyl-2,6-dioxo-8-[4-(4-piperidyl)phenyl]purin-1-yl]propanoic acid CAS Name: 3-[3,9-dimethyl-2,6-dioxo-8-[4-(4-piperidinyl)phenyl]-1-purinyl]propanoic acid IUPAC Name: 3-[3,9-dimethyl-2,6-dioxo-8-(4-piperidin-4-ylphenyl)purin-1-yl]propanoic acid Traditional Name: 3-[2,6-diketo-3,9-dimethyl-8-[4-(4-piperidyl)phenyl]purin-1-yl]propionic acid Formula: C21H25N5O4 MolecularWeight: 411.4543

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C(=O)N2C)CCC(=O)O)N=C1C3=CC=C(C=C3)C4CCNCC4

Isomeric SMILES

CN1C2=C(C(=O)N(C(=O)N2C)CCC(=O)O)N=C1C3=CC=C(C=C3)C4CCNCC4

InChI

InChI=1S/C21H25N5O4/c1-24-18(15-5-3-13(4-6-15)14-7-10-22-11-8-14)23-17-19(24)25(2)21(30)26(20(17)29)12-9-16(27)28/h3-6,14,22H,7-12H2,1-2H3,(H,27,28)