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] 4-azidobenzenecarbothioate

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] 4-azidobenzenecarbothioate 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] 4-azidobenzenecarbothioate CAS Name: 4-azidobenzenecarbothioic 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] 4-azidobenzenecarbothioate Traditional Name: 4-azidothiobenzoic 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: C28H39N10O17P3S MolecularWeight: 912.652343

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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)C4=CC=C(C=C4)N=[N+]=[N-])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)C4=CC=C(C=C4)N=[N+]=[N-])O

InChI

InChI=1S/C28H39N10O17P3S/c1-28(2,22(41)25(42)32-8-7-18(39)31-9-10-59-27(43)15-3-5-16(6-4-15)36-37-30)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(40)26(53-17)38-14-35-19-23(29)33-13-34-24(19)38/h3-6,13-14,17,20-22,26,40-41H,7-12H2,1-2H3,(H,31,39)(H,32,42)(H,47,48)(H,49,50)(H2,29,33,34)(H2,44,45,46)/t17-,20-,21-,22+,26-/m1/s1