[(2R,3R,4R,5R)-5-[1-butyl-2,6-bis(oxidanylidene)-3-(phenylcarbonyl)purin-7-yl]-3,4-bis(phenylcarbonyloxy)oxolan-2-yl]methyl benzoate

Systemtic Name: [(2R,3R,4R,5R)-5-[1-butyl-2,6-bis(oxidanylidene)-3-(phenylcarbonyl)purin-7-yl]-3,4-bis(phenylcarbonyloxy)oxolan-2-yl]methyl benzoate Openeye Name: [(2R,3R,4R,5R)-5-(3-benzoyl-1-butyl-2,6-dioxo-purin-7-yl)-3,4-dibenzoyloxy-tetrahydrofuran-2-yl]methyl benzoate CAS Name: benzoic acid [(2R,3R,4R,5R)-5-(3-benzoyl-1-butyl-2,6-dioxo-7-purinyl)-3,4-dibenzoyloxy-2-oxolanyl]methyl ester IUPAC Name: [(2R,3R,4R,5R)-5-(3-benzoyl-1-butyl-2,6-dioxopurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate Traditional Name: benzoic acid [(2R,3R,4R,5R)-5-(3-benzoyl-1-butyl-2,6-diketo-purin-7-yl)-3,4-dibenzoyloxy-tetrahydrofuran-2-yl]methyl ester Formula: C42H36N4O10 MolecularWeight: 756.75604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=C(N=CN2C3C(C(C(O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)N(C1=O)C(=O)C7=CC=CC=C7

Isomeric SMILES

CCCCN1C(=O)C2=C(N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)N(C1=O)C(=O)C7=CC=CC=C7

InChI

InChI=1S/C42H36N4O10/c1-2-3-24-44-37(48)32-35(46(42(44)52)36(47)27-16-8-4-9-17-27)43-26-45(32)38-34(56-41(51)30-22-14-7-15-23-30)33(55-40(50)29-20-12-6-13-21-29)31(54-38)25-53-39(49)28-18-10-5-11-19-28/h4-23,26,31,33-34,38H,2-3,24-25H2,1H3/t31-,33-,34-,38-/m1/s1