S-[9-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl] 4-nitrobenzenecarbothioate

Systemtic Name: S-[9-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl] 4-nitrobenzenecarbothioate Openeye Name: S-[9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-8-yl] 4-nitrobenzenecarbothioate CAS Name: 4-nitrobenzenecarbothioic acid S-[9-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-8-purinyl] ester IUPAC Name: S-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl] 4-nitrobenzenecarbothioate Traditional Name: 4-nitrothiobenzoic acid S-[9-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)purin-8-yl] ester Formula: C17H15N5O7S MolecularWeight: 433.3953

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)SC2=NC3=CN=CN=C3N2C4C(C(C(O4)CO)O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)SC2=NC3=CN=CN=C3N2C4C(C(C(O4)CO)O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H15N5O7S/c23-6-11-12(24)13(25)15(29-11)21-14-10(5-18-7-19-14)20-17(21)30-16(26)8-1-3-9(4-2-8)22(27)28/h1-5,7,11-13,15,23-25H,6H2