[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl] 4-(phenylcarbonyl)benzoate

Systemtic Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl] 4-(phenylcarbonyl)benzoate Openeye Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] 4-benzoylbenzoate CAS Name: 4-benzoylbenzoic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolanyl] ester IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzoylbenzoate Traditional Name: 4-benzoylbenzoic acid [(2R,3S,4R,5R)-5-adenin-9-yl-2-[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] ester Formula: C34H33N10O11PS MolecularWeight: 820.724981

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)COP(=S)(O)OCC6C(C(C(O6)N7C=NC8=C7N=CN=C8N)O)O

Isomeric SMILES

C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CN=C5N)COP(=S)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=CN=C8N)O)O

InChI

InChI=1S/C34H33N10O11PS/c35-28-21-30(39-12-37-28)43(14-41-21)32-25(47)24(46)19(53-32)10-51-56(50,57)52-11-20-27(26(48)33(54-20)44-15-42-22-29(36)38-13-40-31(22)44)55-34(49)18-8-6-17(7-9-18)23(45)16-4-2-1-3-5-16/h1-9,12-15,19-20,24-27,32-33,46-48H,10-11H2,(H,50,57)(H2,35,37,39)(H2,36,38,40)/t19-,20-,24-,25-,26-,27-,32-,33-,56?/m1/s1