S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-[4-[2-[(4-chlorophenyl)carbonylamino]ethyl]phenoxy]-2-methyl-propanethioate

Systemtic Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-[4-[2-[(4-chlorophenyl)carbonylamino]ethyl]phenoxy]-2-methyl-propanethioate Openeye Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanethioate CAS Name: 2-[4-[2-[[(4-chlorophenyl)-oxomethyl]amino]ethyl]phenoxy]-2-methylpropanethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester IUPAC Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanethioate Traditional Name: 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester Formula: C40H54ClN8O19P3S MolecularWeight: 1111.338243

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C)(C)OC4=CC=C(C=C4)CCNC(=O)C5=CC=C(C=C5)Cl)O

Isomeric SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(C)(C)OC4=CC=C(C=C4)CCNC(=O)C5=CC=C(C=C5)Cl)O

InChI

InChI=1S/C40H54ClN8O19P3S/c1-39(2,20-64-71(61,62)68-70(59,60)63-19-27-31(67-69(56,57)58)30(51)37(65-27)49-22-48-29-33(42)46-21-47-34(29)49)32(52)36(54)45-16-14-28(50)43-17-18-72-38(55)40(3,4)66-26-11-5-23(6-12-26)13-15-44-35(53)24-7-9-25(41)10-8-24/h5-12,21-22,27,30-32,37,51-52H,13-20H2,1-4H3,(H,43,50)(H,44,53)(H,45,54)(H,59,60)(H,61,62)(H2,42,46,47)(H2,56,57,58)/t27-,30-,31-,32+,37-/m1/s1