[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3S)-3-azanyl-4-oxidanylidene-4-[[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-methyl-sulfanium iodide

Systemtic Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3S)-3-azanyl-4-oxidanylidene-4-[[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-methyl-sulfanium iodide Openeye Name: [(3S)-3-amino-4-oxo-4-[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl]oxy-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium iodide CAS Name: [(3S)-3-amino-4-oxo-4-[[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy]butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl]-methylsulfonium iodide IUPAC Name: [(3S)-3-amino-4-oxo-4-[[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide Traditional Name: [(2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(3S)-3-amino-4-keto-4-[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl]oxy-butyl]-methyl-sulfonium iodide Formula: C43H69IN6O6S MolecularWeight: 925.01403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)C(CC[S+](C)CC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)N.[I-]

Isomeric SMILES

CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)[C@H](CC[S+](C)C[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)N.[I-]

InChI

InChI=1S/C43H69N6O6S.HI/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-19-43(7)20-17-31-22-33(29(5)30(6)38(31)55-43)54-42(52)32(44)18-21-56(8)23-34-36(50)37(51)41(53-34)49-25-48-35-39(45)46-24-47-40(35)49;/h22,24-28,32,34,36-37,41,50-51H,9-21,23,44H2,1-8H3,(H2,45,46,47);1H/q+1;/p-1/t27?,28?,32-,34+,36+,37+,41+,43?,56?;/m0./s1