[(2R,3S,4R,5S)-5-[(2R,3R,5S)-2-(6-azanyl-4,5-dihydropurin-3-ium-9-yl)-5-[[[[2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate

Systemtic Name: [(2R,3S,4R,5S)-5-[(2R,3R,5S)-2-(6-azanyl-4,5-dihydropurin-3-ium-9-yl)-5-[[[[2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate Openeye Name: [(2R,3S,4R,5S)-5-[(2R,3R,5S)-2-(6-amino-4,5-dihydropurin-3-ium-9-yl)-5-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate CAS Name: [(2R,3S,4R,5S)-5-[[(2R,3R,5S)-2-(6-amino-4,5-dihydropurin-3-ium-9-yl)-5-[[[[3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl]oxy]-3,4-dihydroxy-2-oxolanyl]methyl phosphate IUPAC Name: [(2R,3S,4R,5S)-5-[(2R,3R,5S)-2-(6-amino-4,5-dihydropurin-3-ium-9-yl)-5-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl phosphate Traditional Name: [(2R,3S,4R,5S)-5-[(2R,3R,5S)-2-(6-amino-4,5-dihydropurin-3-ium-9-yl)-5-[[[[3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate Formula: C26H43N7O19P3S-3 MolecularWeight: 882.641403

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1CC(C(O1)N2C=NC3C2[NH+]=CN=C3N)OC4C(C(C(O4)COP(=O)([O-])[O-])O)O)C(C(=O)NCCC(=O)NCCS)O

Isomeric SMILES

CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1C[C@H]([C@@H](O1)N2C=NC3C2[NH+]=CN=C3N)O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O)C(C(=O)NCCC(=O)NCCS)O

InChI

InChI=1S/C26H46N7O19P3S/c1-26(2,20(37)23(38)29-4-3-16(34)28-5-6-56)10-48-55(44,45)52-54(42,43)47-8-13-7-14(24(49-13)33-12-32-17-21(27)30-11-31-22(17)33)50-25-19(36)18(35)15(51-25)9-46-53(39,40)41/h11-15,17-20,22,24-25,35-37,56H,3-10H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,15+,17?,18+,19+,20?,22?,24+,25+/m0/s1