[5-[2-chloranyl-6-(piperidin-1-ylamino)purin-9-yl]-2-ethenyl-4-(phenylcarbonyloxy)oxolan-3-yl] benzoate

Systemtic Name: [5-[2-chloranyl-6-(piperidin-1-ylamino)purin-9-yl]-2-ethenyl-4-(phenylcarbonyloxy)oxolan-3-yl] benzoate Openeye Name: [4-benzoyloxy-5-[2-chloro-6-(1-piperidylamino)purin-9-yl]-2-vinyl-tetrahydrofuran-3-yl] benzoate CAS Name: benzoic acid [4-benzoyloxy-5-[2-chloro-6-(1-piperidinylamino)-9-purinyl]-2-ethenyl-3-oxolanyl] ester IUPAC Name: [4-benzoyloxy-5-[2-chloro-6-(piperidin-1-ylamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate Traditional Name: benzoic acid [4-benzoyloxy-5-[2-chloro-6-(piperidinoamino)purin-9-yl]-2-vinyl-tetrahydrofuran-3-yl] ester Formula: C30H29ClN6O5 MolecularWeight: 589.04146

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Descriptors Computed from Structure

Canonical SMILES:

C=CC1C(C(C(O1)N2C=NC3=C2N=C(N=C3NN4CCCCC4)Cl)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

Isomeric SMILES

C=CC1C(C(C(O1)N2C=NC3=C2N=C(N=C3NN4CCCCC4)Cl)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C30H29ClN6O5/c1-2-21-23(41-28(38)19-12-6-3-7-13-19)24(42-29(39)20-14-8-4-9-15-20)27(40-21)37-18-32-22-25(33-30(31)34-26(22)37)35-36-16-10-5-11-17-36/h2-4,6-9,12-15,18,21,23-24,27H,1,5,10-11,16-17H2,(H,33,34,35)