[5-(6-azanyl-2-oct-1-ynyl-purin-9-yl)-3,4-bis(phenylcarbonyloxy)oxolan-2-yl]methyl benzoate

Systemtic Name: [5-(6-azanyl-2-oct-1-ynyl-purin-9-yl)-3,4-bis(phenylcarbonyloxy)oxolan-2-yl]methyl benzoate Openeye Name: [5-(6-amino-2-oct-1-ynyl-purin-9-yl)-3,4-dibenzoyloxy-tetrahydrofuran-2-yl]methyl benzoate CAS Name: benzoic acid [5-(6-amino-2-oct-1-ynyl-9-purinyl)-3,4-dibenzoyloxy-2-oxolanyl]methyl ester IUPAC Name: [5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate Traditional Name: benzoic acid [5-(6-amino-2-oct-1-ynyl-purin-9-yl)-3,4-dibenzoyloxy-tetrahydrofuran-2-yl]methyl ester Formula: C39H37N5O7 MolecularWeight: 687.74038

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

Isomeric SMILES

CCCCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C39H37N5O7/c1-2-3-4-5-6-16-23-30-42-34(40)31-35(43-30)44(25-41-31)36-33(51-39(47)28-21-14-9-15-22-28)32(50-38(46)27-19-12-8-13-20-27)29(49-36)24-48-37(45)26-17-10-7-11-18-26/h7-15,17-22,25,29,32-33,36H,2-6,24H2,1H3,(H2,40,42,43)