[2-(5-aminocarbonyl-4-azanyl-6-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [2-(5-aminocarbonyl-4-azanyl-6-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 4-methylbenzenesulfonate Openeye Name: [2-(4-amino-6-bromo-5-carbamoyl-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(4-amino-6-bromo-5-carbamoyl-7-pyrrolo[2,3-d]pyrimidinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] ester IUPAC Name: [2-(4-amino-6-bromo-5-carbamoylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(4-amino-6-bromo-5-carbamoyl-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] ester Formula: C19H20BrN5O7S MolecularWeight: 542.3604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(OC2N3C4=C(C(=C3Br)C(=O)N)C(=NC=N4)N)CO)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(OC2N3C4=C(C(=C3Br)C(=O)N)C(=NC=N4)N)CO)O

InChI

InChI=1S/C19H20BrN5O7S/c1-8-2-4-9(5-3-8)33(29,30)32-14-13(27)10(6-26)31-19(14)25-15(20)11(17(22)28)12-16(21)23-7-24-18(12)25/h2-5,7,10,13-14,19,26-27H,6H2,1H3,(H2,22,28)(H2,21,23,24)