[6-(2-acetamido-6-chloranyl-purin-9-yl)-4,5-bis(phenylcarbonyloxy)oxan-3-yl] benzoate

Systemtic Name: [6-(2-acetamido-6-chloranyl-purin-9-yl)-4,5-bis(phenylcarbonyloxy)oxan-3-yl] benzoate Openeye Name: [6-(2-acetamido-6-chloro-purin-9-yl)-4,5-dibenzoyloxy-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [6-(2-acetamido-6-chloro-9-purinyl)-4,5-dibenzoyloxy-3-oxanyl] ester IUPAC Name: [6-(2-acetamido-6-chloropurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate Traditional Name: benzoic acid [6-(2-acetamido-6-chloro-purin-9-yl)-4,5-dibenzoyloxy-tetrahydropyran-3-yl] ester Formula: C33H26ClN5O8 MolecularWeight: 656.04124

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=NC2=C(C(=N1)Cl)N=CN2C3C(C(C(CO3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

Isomeric SMILES

CC(=O)NC1=NC2=C(C(=N1)Cl)N=CN2C3C(C(C(CO3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C33H26ClN5O8/c1-19(40)36-33-37-27(34)24-28(38-33)39(18-35-24)29-26(47-32(43)22-15-9-4-10-16-22)25(46-31(42)21-13-7-3-8-14-21)23(17-44-29)45-30(41)20-11-5-2-6-12-20/h2-16,18,23,25-26,29H,17H2,1H3,(H,36,37,38,40)