S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-imidazo[2,1-f]purin-3-yl-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexadecanethioate

Systemtic Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-imidazo[2,1-f]purin-3-yl-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexadecanethioate Openeye Name: S-[2-[3-[[(2R)-2-hydroxy-4-[hydroxy-[hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-imidazo[2,1-f]purin-3-yl-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] hexadecanethioate CAS Name: hexadecanethioic acid S-[2-[[3-[[(2R)-2-hydroxy-4-[hydroxy-[hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-(3-imidazo[2,1-f]purinyl)-3-phosphonooxy-2-oxolanyl]methoxy]phosphoryl]oxyphosphoryl]oxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester IUPAC Name: S-[2-[3-[[(2R)-2-hydroxy-4-[hydroxy-[hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-imidazo[2,1-f]purin-3-yl-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadecanethioate Traditional Name: hexadecanethioic acid S-[2-[3-[[(2R)-2-hydroxy-4-[hydroxy-[hydroxy-[[(2R,3S,4R,5R)-4-hydroxy-5-imidazo[2,1-f]purin-3-yl-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester Formula: C39H66N7O17P3S MolecularWeight: 1029.964323

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN4C3=NC=C4)O)OP(=O)(O)O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN4C3=NC=C4)O)OP(=O)(O)O)O

InChI

InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(48)67-23-21-40-29(47)18-19-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-43-31-35-41-20-22-45(35)26-44-36(31)46/h20,22,26-28,32-34,38,49-50H,4-19,21,23-25H2,1-3H3,(H,40,47)(H,42,51)(H,55,56)(H,57,58)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1