[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-3-[oxidanyl-[2-oxidanyl-3-[2-[2-[2-[3-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]ethoxy]propoxy]phosphoryl]oxy-oxolan-2-yl]methyl hydrogen phosphate

Systemtic Name: [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-3-[oxidanyl-[2-oxidanyl-3-[2-[2-[2-[3-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]ethoxy]propoxy]phosphoryl]oxy-oxolan-2-yl]methyl hydrogen phosphate Openeye Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [2-hydroxy-3-[2-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate CAS Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] [2-hydroxy-3-[2-[2-[2-[3-[[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl]amino]propoxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[2-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]ethoxy]propyl] hydrogen phosphate Traditional Name: [[(2S,3R,4S,5S)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-3-[hydroxy-[2-hydroxy-3-[2-[2-[2-[3-[5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]ethoxy]propoxy]phosphoryl]oxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C41H66N11O24P3S MolecularWeight: 1222.008323

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Descriptors Computed from Structure

Canonical SMILES:

C1C2C(C(S1)CCCCC(=O)NCCCOCCOCCOCCOCC(COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)O)O)O)NC(=O)N2

Isomeric SMILES

C1C2C(C(S1)CCCCC(=O)NCCCOCCOCCOCCOCC(COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)OP(=O)(O)OC[C@H]5[C@@H]([C@@H]([C@H](O5)N6C=NC7=C6N=CN=C7N)O)O)O)NC(=O)N2

InChI

InChI=1S/C41H66N11O24P3S/c42-28-6-8-51(41(59)49-28)39-34(57)35(26(74-39)19-72-79(64,65)76-78(62,63)71-18-25-32(55)33(56)38(73-25)52-22-47-31-36(43)45-21-46-37(31)52)75-77(60,61)70-17-23(53)16-69-15-14-68-13-12-67-11-10-66-9-3-7-44-29(54)5-2-1-4-27-30-24(20-80-27)48-40(58)50-30/h6,8,21-27,30,32-35,38-39,53,55-57H,1-5,7,9-20H2,(H,44,54)(H,60,61)(H,62,63)(H,64,65)(H2,42,49,59)(H2,43,45,46)(H2,48,50,58)/t23?,24?,25-,26+,27?,30?,32-,33-,34+,35+,38-,39+/m0/s1