methyl (2S)-2-acetamido-6-[2-[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]ethylsulfanyl]ethanoylamino]hexanoate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: methyl (2S)-2-acetamido-6-[2-[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]ethylsulfanyl]ethanoylamino]hexanoate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: methyl (2S)-2-acetamido-6-[[2-[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]ethylsulfanyl]acetyl]amino]hexanoate; 2,2,2-trifluoroacetic acid CAS Name: (2S)-2-acetamido-6-[[2-[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]ethylthio]-1-oxoethyl]amino]hexanoic acid methyl ester; 2,2,2-trifluoroacetic acid IUPAC Name: methyl (2S)-2-acetamido-6-[[2-[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]ethylsulfanyl]acetyl]amino]hexanoate; 2,2,2-trifluoroacetic acid Traditional Name: (2S)-2-acetamido-6-[[2-[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]ethylthio]acetyl]amino]hexanoic acid methyl ester; 2,2,2-trifluoroacetic acid Formula: C34H55F3N9O22P3S MolecularWeight: 1123.829093

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C(=O)OC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=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=CN=C3N)O)OP(=O)(O)O)O)C(=O)OC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C32H54N9O20P3S.C2HF3O2/c1-18(42)40-19(31(48)56-4)7-5-6-9-34-22(44)14-65-12-11-35-21(43)8-10-36-29(47)26(46)32(2,3)15-58-64(54,55)61-63(52,53)57-13-20-25(60-62(49,50)51)24(45)30(59-20)41-17-39-23-27(33)37-16-38-28(23)41;3-2(4,5)1(6)7/h16-17,19-20,24-26,30,45-46H,5-15H2,1-4H3,(H,34,44)(H,35,43)(H,36,47)(H,40,42)(H,52,53)(H,54,55)(H2,33,37,38)(H2,49,50,51);(H,6,7)/t19-,20+,24+,25+,26-,30+;/m0./s1