[(2R,3R,4R,5R)-2-[bis(2-cyanoethylsulfanyl)phosphoryloxymethyl]-5-[6-(2-phenoxyethanoylamino)purin-9-yl]-4-(2-phenoxyethanoyloxy)oxolan-3-yl] 2-phenoxyethanoate

Systemtic Name: [(2R,3R,4R,5R)-2-[bis(2-cyanoethylsulfanyl)phosphoryloxymethyl]-5-[6-(2-phenoxyethanoylamino)purin-9-yl]-4-(2-phenoxyethanoyloxy)oxolan-3-yl] 2-phenoxyethanoate Openeye Name: [(2R,3R,4R,5R)-2-[bis(2-cyanoethylsulfanyl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxy-tetrahydrofuran-3-yl] 2-phenoxyacetate CAS Name: 2-phenoxyacetic acid [(2R,3R,4R,5R)-2-[bis(2-cyanoethylthio)phosphoryloxymethyl]-4-(1-oxo-2-phenoxyethoxy)-5-[6-[(1-oxo-2-phenoxyethyl)amino]-9-purinyl]-3-oxolanyl] ester IUPAC Name: [(2R,3R,4R,5R)-2-[bis(2-cyanoethylsulfanyl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate Traditional Name: 2-phenoxyacetic acid [(2R,3R,4R,5R)-2-[bis(2-cyanoethylthio)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxy-tetrahydrofuran-3-yl] ester Formula: C40H38N7O11PS2 MolecularWeight: 887.873781

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OCC(=O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COP(=O)(SCCC#N)SCCC#N)OC(=O)COC5=CC=CC=C5)OC(=O)COC6=CC=CC=C6

Isomeric SMILES

C1=CC=C(C=C1)OCC(=O)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(SCCC#N)SCCC#N)OC(=O)COC5=CC=CC=C5)OC(=O)COC6=CC=CC=C6

InChI

InChI=1S/C40H38N7O11PS2/c41-18-10-20-60-59(51,61-21-11-19-42)55-22-31-36(57-33(49)24-53-29-14-6-2-7-15-29)37(58-34(50)25-54-30-16-8-3-9-17-30)40(56-31)47-27-45-35-38(43-26-44-39(35)47)46-32(48)23-52-28-12-4-1-5-13-28/h1-9,12-17,26-27,31,36-37,40H,10-11,20-25H2,(H,43,44,46,48)/t31-,36-,37-,40-/m1/s1