[5-(4-azanyl-5-nitro-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [5-(4-azanyl-5-nitro-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 4-methylbenzenesulfonate Openeye Name: [5-(4-amino-5-nitro-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5-(4-amino-5-nitro-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] ester IUPAC Name: [5-(4-amino-5-nitro-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-(4-amino-2-keto-5-nitro-pyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] ester Formula: C16H18N4O9S MolecularWeight: 442.40052

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C(OC(C2O)N3C=C(C(=NC3=O)N)[N+](=O)[O-])CO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C(OC(C2O)N3C=C(C(=NC3=O)N)[N+](=O)[O-])CO

InChI

InChI=1S/C16H18N4O9S/c1-8-2-4-9(5-3-8)30(26,27)29-13-11(7-21)28-15(12(13)22)19-6-10(20(24)25)14(17)18-16(19)23/h2-6,11-13,15,21-22H,7H2,1H3,(H2,17,18,23)