[3-oxidanyl-5-[6-oxidanylidene-2-(2-phenylethanoylamino)-3H-purin-9-yl]oxolan-2-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [3-oxidanyl-5-[6-oxidanylidene-2-(2-phenylethanoylamino)-3H-purin-9-yl]oxolan-2-yl]methyl 4-methylbenzenesulfonate Openeye Name: [3-hydroxy-5-[6-oxo-2-[(2-phenylacetyl)amino]-3H-purin-9-yl]tetrahydrofuran-2-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-hydroxy-5-[6-oxo-2-[(1-oxo-2-phenylethyl)amino]-3H-purin-9-yl]-2-oxolanyl]methyl ester IUPAC Name: [3-hydroxy-5-[6-oxo-2-[(2-phenylacetyl)amino]-3H-purin-9-yl]oxolan-2-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-hydroxy-5-[6-keto-2-[(2-phenylacetyl)amino]-3H-purin-9-yl]tetrahydrofuran-2-yl]methyl ester Formula: C25H25N5O7S MolecularWeight: 539.5603

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(CC(O2)N3C=NC4=C3NC(=NC4=O)NC(=O)CC5=CC=CC=C5)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(CC(O2)N3C=NC4=C3NC(=NC4=O)NC(=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C25H25N5O7S/c1-15-7-9-17(10-8-15)38(34,35)36-13-19-18(31)12-21(37-19)30-14-26-22-23(30)28-25(29-24(22)33)27-20(32)11-16-5-3-2-4-6-16/h2-10,14,18-19,21,31H,11-13H2,1H3,(H2,27,28,29,32,33)