S-[2-[3-[[4-[[(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] octadecanethioate

Systemtic Name: S-[2-[3-[[4-[[(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] octadecanethioate Openeye Name: S-[2-[3-[[2-hydroxy-4-[hydroxy-[hydroxy-[(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] octadecanethioate CAS Name: octadecanethioic acid S-[2-[[3-[[2-hydroxy-4-[hydroxy-[hydroxy-[[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-[[2-hydroxy-4-[hydroxy-[hydroxy-[(4-hydroxy-5-imidazo[2,1-f]purin-3-yl-3-phosphonooxyoxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octadecanethioate Traditional Name: octadecanethioic acid S-[2-[3-[[2-hydroxy-4-[hydroxy-[hydroxy-[(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: C41H70N7O17P3S MolecularWeight: 1058.017483

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=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

CCCCCCCCCCCCCCCCCC(=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

InChI

InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(50)69-25-23-42-31(49)20-21-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-45-33-37-43-22-24-47(37)28-46-38(33)48/h22,24,28-30,34-36,40,51-52H,4-21,23,25-27H2,1-3H3,(H,42,49)(H,44,53)(H,57,58)(H,59,60)(H2,54,55,56)