[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-4-[[3-[2-[3-[2-[[1-bis(fluoranyl)boranyl-3,5-dimethyl-pyrrol-2-yl]methyl]-2H-pyrrol-5-yl]propanoylamino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-4-[[3-[2-[3-[2-[[1-bis(fluoranyl)boranyl-3,5-dimethyl-pyrrol-2-yl]methyl]-2H-pyrrol-5-yl]propanoylamino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-4-[[3-[2-[3-[2-[(1-difluoroboranyl-3,5-dimethyl-pyrrol-2-yl)methyl]-2H-pyrrol-5-yl]propanoylamino]ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[[3-[2-[(1-difluoroboranyl-3,5-dimethyl-2-pyrrolyl)methyl]-2H-pyrrol-5-yl]-1-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[3-[2-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methyl]-2H-pyrrol-5-yl]propanoylamino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-4-[[3-[2-[3-[2-[(1-difluoroboranyl-3,5-dimethyl-pyrrol-2-yl)methyl]-2H-pyrrol-5-yl]propanoylamino]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butyl] hydrogen phosphate Formula: C35H52BF2N10O17P3 MolecularWeight: 1026.573269

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=CC(=C1CC2C=CC(=N2)CCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O)O)C)C)(F)F

Isomeric SMILES

B(N1C(=CC(=C1CC2C=CC(=N2)CCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O)O)C)C)(F)F

InChI

InChI=1S/C35H52BF2N10O17P3/c1-19-13-20(2)48(36(37)38)23(19)14-22-6-5-21(46-22)7-8-25(49)40-11-12-41-26(50)9-10-42-33(53)30(52)35(3,4)16-62-68(59,60)65-67(57,58)61-15-24-29(64-66(54,55)56)28(51)34(63-24)47-18-45-27-31(39)43-17-44-32(27)47/h5-6,13,17-18,22,24,28-30,34,51-52H,7-12,14-16H2,1-4H3,(H,40,49)(H,41,50)(H,42,53)(H,57,58)(H,59,60)(H2,39,43,44)(H2,54,55,56)/t22?,24-,28-,29-,30+,34-/m1/s1