[(3S,6R)-6-(6-chloranylpurin-9-yl)-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate

Systemtic Name: [(3S,6R)-6-(6-chloranylpurin-9-yl)-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate Openeye Name: [(3S,6R)-6-(6-chloropurin-9-yl)-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(3S,6R)-6-(6-chloro-9-purinyl)-3,6-dihydro-2H-pyran-3-yl] ester IUPAC Name: [(3S,6R)-6-(6-chloropurin-9-yl)-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(3S,6R)-6-(6-chloropurin-9-yl)-3,6-dihydro-2H-pyran-3-yl] ester Formula: C17H12ClN5O5 MolecularWeight: 401.76068

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C=CC(O1)N2C=NC3=C2N=CN=C3Cl)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1[C@H](C=C[C@@H](O1)N2C=NC3=C2N=CN=C3Cl)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C17H12ClN5O5/c18-15-14-16(20-8-19-15)22(9-21-14)13-6-5-12(7-27-13)28-17(24)10-1-3-11(4-2-10)23(25)26/h1-6,8-9,12-13H,7H2/t12-,13+/m0/s1