[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-[6-[2,5-bis(chloranyl)phenoxy]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)oxolan-3-yl] 4-oxidanylidenepentanoate

Systemtic Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-[6-[2,5-bis(chloranyl)phenoxy]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)oxolan-3-yl] 4-oxidanylidenepentanoate Openeye Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetoxymethyl)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)tetrahydrofuran-3-yl] 4-oxopentanoate CAS Name: 4-oxopentanoic acid [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-[6-(2,5-dichlorophenoxy)-2-[(2-methyl-1-oxopropyl)amino]-9-purinyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamido-9-purinyl)-3-oxolanyl] ester IUPAC Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetyloxymethyl)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)oxolan-3-yl] 4-oxopentanoate Traditional Name: 4-ketovaleric acid [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-(acetoxymethyl)-5-[6-(2,5-dichlorophenoxy)-2-(isobutyrylamino)purin-9-yl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)tetrahydrofuran-3-yl] ester Formula: C44H45Cl2N10O13PS MolecularWeight: 1055.832061

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC1=NC2=C(C(=N1)OC3=C(C=CC(=C3)Cl)Cl)N=CN2C4CC(C(O4)COC(=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6N=CN=C7NC(=O)C8=CC=CC=C8)OC(=O)CCC(=O)C

Isomeric SMILES

CC(C)C(=O)NC1=NC2=C(C(=N1)OC3=C(C=CC(=C3)Cl)Cl)N=CN2[C@H]4C[C@@H]([C@H](O4)COC(=O)C)OP(=S)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=CN=C7NC(=O)C8=CC=CC=C8)OC(=O)CCC(=O)C

InChI

InChI=1S/C44H45Cl2N10O13PS/c1-22(2)41(60)53-44-52-40-37(43(54-44)68-28-14-26(45)11-12-27(28)46)50-21-56(40)34-16-30(31(65-34)17-63-24(4)58)69-70(62,71)64-18-32-29(67-35(59)13-10-23(3)57)15-33(66-32)55-20-49-36-38(47-19-48-39(36)55)51-42(61)25-8-6-5-7-9-25/h5-9,11-12,14,19-22,29-34H,10,13,15-18H2,1-4H3,(H,62,71)(H,47,48,51,61)(H,52,53,54,60)/t29-,30-,31+,32+,33+,34+,70?/m0/s1