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

Systemtic Name: [2-(4-azanyl-6-bromanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 4-methylbenzenesulfonate Openeye Name: [2-(4-amino-6-bromo-5-cyano-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-cyano-7-pyrrolo[2,3-d]pyrimidinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] ester IUPAC Name: [2-(4-amino-6-bromo-5-cyanopyrrolo[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-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] ester Formula: C19H18BrN5O6S MolecularWeight: 524.34512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18BrN5O6S/c1-9-2-4-10(5-3-9)32(28,29)31-15-14(27)12(7-26)30-19(15)25-16(20)11(6-21)13-17(22)23-8-24-18(13)25/h2-5,8,12,14-15,19,26-27H,7H2,1H3,(H2,22,23,24)