[3,5-bis(oxidanyl)-2-[2-(propanoylamino)-6-prop-2-enoxy-purin-9-yl]oxan-4-yl] benzoate

Systemtic Name: [3,5-bis(oxidanyl)-2-[2-(propanoylamino)-6-prop-2-enoxy-purin-9-yl]oxan-4-yl] benzoate Openeye Name: [2-[6-allyloxy-2-(propanoylamino)purin-9-yl]-3,5-dihydroxy-tetrahydropyran-4-yl] benzoate CAS Name: benzoic acid [3,5-dihydroxy-2-[2-(1-oxopropylamino)-6-prop-2-enoxy-9-purinyl]-4-oxanyl] ester IUPAC Name: [3,5-dihydroxy-2-[2-(propanoylamino)-6-prop-2-enoxypurin-9-yl]oxan-4-yl] benzoate Traditional Name: benzoic acid [2-(6-allyloxy-2-propionamido-purin-9-yl)-3,5-dihydroxy-tetrahydropyran-4-yl] ester Formula: C23H25N5O7 MolecularWeight: 483.4739

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=NC2=C(C(=N1)OCC=C)N=CN2C3C(C(C(CO3)O)OC(=O)C4=CC=CC=C4)O

Isomeric SMILES

CCC(=O)NC1=NC2=C(C(=N1)OCC=C)N=CN2C3C(C(C(CO3)O)OC(=O)C4=CC=CC=C4)O

InChI

InChI=1S/C23H25N5O7/c1-3-10-33-20-16-19(26-23(27-20)25-15(30)4-2)28(12-24-16)21-17(31)18(14(29)11-34-21)35-22(32)13-8-6-5-7-9-13/h3,5-9,12,14,17-18,21,29,31H,1,4,10-11H2,2H3,(H,25,26,27,30)