3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-pyrazol-1-ylbenzoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-pyrazol-1-ylbenzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C20H20N6O4 MolecularWeight: 408.4106

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC=C(C=C3)N4C=CC=N4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC=C(C=C3)N4C=CC=N4

InChI

InChI=1S/C20H20N6O4/c1-23-13-21-17-16(23)18(27)25(20(29)24(17)2)10-4-12-30-19(28)14-5-7-15(8-6-14)26-11-3-9-22-26/h3,5-9,11,13H,4,10,12H2,1-2H3