disodium [(2R,3S,4R,5S,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4R,5R,6S)-6-methyl-4,5-bis(oxidanyl)-2-[3-[2,2,2-tris(fluoranyl)ethanoylamino]propoxy]oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4-oxidanyl-oxan-3-yl] phosphate

Systemtic Name: disodium [(2R,3S,4R,5S,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4R,5R,6S)-6-methyl-4,5-bis(oxidanyl)-2-[3-[2,2,2-tris(fluoranyl)ethanoylamino]propoxy]oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4-oxidanyl-oxan-3-yl] phosphate Openeye Name: disodium [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] phosphate CAS Name: disodium [(2R,3S,4R,5S,6S)-5-acetamido-6-[[(2R,3S,4R,5R,6R)-6-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoro-1-oxoethyl)amino]propoxy]-3-oxanyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-4-hydroxy-2-(hydroxymethyl)-3-oxanyl] phosphate IUPAC Name: disodium [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate Traditional Name: disodium [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methylol-tetrahydropyran-3-yl] phosphate Formula: C25H40F3N2Na2O19P MolecularWeight: 806.535611

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OCCCNC(=O)C(F)(F)F)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OP(=O)([O-])[O-])O)NC(=O)C)O)O)O)O.[Na+].[Na+]

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OCCCNC(=O)C(F)(F)F)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])O)NC(=O)C)O)O)O)O.[Na+].[Na+]

InChI

InChI=1S/C25H42F3N2O19P.2Na/c1-8-13(34)15(36)20(23(44-8)43-5-3-4-29-24(39)25(26,27)28)48-22-17(38)16(37)18(10(6-31)46-22)47-21-12(30-9(2)33)14(35)19(11(7-32)45-21)49-50(40,41)42;;/h8,10-23,31-32,34-38H,3-7H2,1-2H3,(H,29,39)(H,30,33)(H2,40,41,42);;/q;2*+1/p-2/t8-,10+,11+,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-;;/m0../s1