methyl 3-[3-[3-butyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]propanoylamino]benzoate

Systemtic Name: methyl 3-[3-[3-butyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]propanoylamino]benzoate Openeye Name: methyl 3-[3-(3-butyl-2,6-dioxo-7-pentyl-purin-8-yl)propanoylamino]benzoate CAS Name: 3-[[3-(3-butyl-2,6-dioxo-7-pentyl-8-purinyl)-1-oxopropyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate Traditional Name: 3-[3-(7-amyl-3-butyl-2,6-diketo-purin-8-yl)propanoylamino]benzoic acid methyl ester Formula: C25H33N5O5 MolecularWeight: 483.56002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)NC3=CC=CC(=C3)C(=O)OC

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)NC3=CC=CC(=C3)C(=O)OC

InChI

InChI=1S/C25H33N5O5/c1-4-6-8-15-29-19(27-22-21(29)23(32)28-25(34)30(22)14-7-5-2)12-13-20(31)26-18-11-9-10-17(16-18)24(33)35-3/h9-11,16H,4-8,12-15H2,1-3H3,(H,26,31)(H,28,32,34)