[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(phenylazanyl)phosphoryloxymethyl]-5-[1-[(3R,4R,5R)-5-[bis(phenylsulfanyl)phosphoryloxymethyl]-4-prop-2-enoxy-oxolan-3-yl]-8-bromanyl-6-oxidanylidene-purin-9-yl]oxolan-3-yl] ethanoate

Systemtic Name: [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(phenylazanyl)phosphoryloxymethyl]-5-[1-[(3R,4R,5R)-5-[bis(phenylsulfanyl)phosphoryloxymethyl]-4-prop-2-enoxy-oxolan-3-yl]-8-bromanyl-6-oxidanylidene-purin-9-yl]oxolan-3-yl] ethanoate Openeye Name: [(2R,3R,4R,5R)-4-acetoxy-5-[1-[(3R,4R,5R)-4-allyloxy-5-[bis(phenylsulfanyl)phosphoryloxymethyl]tetrahydrofuran-3-yl]-8-bromo-6-oxo-purin-9-yl]-2-(dianilinophosphoryloxymethyl)tetrahydrofuran-3-yl] acetate CAS Name: acetic acid [(2R,3R,4R,5R)-4-acetyloxy-5-[1-[(3R,4R,5R)-5-[bis(phenylthio)phosphoryloxymethyl]-4-prop-2-enoxy-3-oxolanyl]-8-bromo-6-oxo-9-purinyl]-2-(dianilinophosphoryloxymethyl)-3-oxolanyl] ester IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-[1-[(3R,4R,5R)-5-[bis(phenylsulfanyl)phosphoryloxymethyl]-4-prop-2-enoxyoxolan-3-yl]-8-bromo-6-oxopurin-9-yl]-2-(dianilinophosphoryloxymethyl)oxolan-3-yl] acetate Traditional Name: acetic acid [(2R,3R,4R,5R)-4-acetoxy-5-[1-[(3R,4R,5R)-4-allyloxy-5-[bis(phenylthio)phosphoryloxymethyl]tetrahydrofuran-3-yl]-8-bromo-6-keto-purin-9-yl]-2-(dianilinophosphoryloxymethyl)tetrahydrofuran-3-yl] ester Formula: C46H47BrN6O12P2S2 MolecularWeight: 1081.879902

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(OC(C1OC(=O)C)N2C3=C(C(=O)N(C=N3)C4COC(C4OCC=C)COP(=O)(SC5=CC=CC=C5)SC6=CC=CC=C6)N=C2Br)COP(=O)(NC7=CC=CC=C7)NC8=CC=CC=C8

Isomeric SMILES

CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C3=C(C(=O)N(C=N3)[C@@H]4CO[C@@H]([C@@H]4OCC=C)COP(=O)(SC5=CC=CC=C5)SC6=CC=CC=C6)N=C2Br)COP(=O)(NC7=CC=CC=C7)NC8=CC=CC=C8

InChI

InChI=1S/C46H47BrN6O12P2S2/c1-4-25-59-40-36(26-60-37(40)27-62-67(58,68-34-21-13-7-14-22-34)69-35-23-15-8-16-24-35)52-29-48-43-39(44(52)56)49-46(47)53(43)45-42(64-31(3)55)41(63-30(2)54)38(65-45)28-61-66(57,50-32-17-9-5-10-18-32)51-33-19-11-6-12-20-33/h4-24,29,36-38,40-42,45H,1,25-28H2,2-3H3,(H2,50,51,57)/t36-,37-,38-,40-,41-,42-,45-/m1/s1