[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[3-[2,2,2-tris(fluoranyl)ethanoyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[3-[2,2,2-tris(fluoranyl)ethanoyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(2,2,2-trifluoroacetyl)pyridin-1-ium-1-yl]tetrahydrofuran-2-yl]methyl hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(2,2,2-trifluoro-1-oxoethyl)-1-pyridin-1-iumyl]-2-oxolanyl]methyl hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(2,2,2-trifluoroacetyl)pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(2,2,2-trifluoroacetyl)pyridin-1-ium-1-yl]tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C22H26F3N6O14P2+ MolecularWeight: 717.416372

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)C(F)(F)F

Isomeric SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)C(F)(F)F

InChI

InChI=1S/C22H25F3N6O14P2/c23-22(24,25)17(36)9-2-1-3-30(4-9)20-15(34)13(32)10(43-20)5-41-46(37,38)45-47(39,40)42-6-11-14(33)16(35)21(44-11)31-8-29-12-18(26)27-7-28-19(12)31/h1-4,7-8,10-11,13-16,20-21,32-35H,5-6H2,(H3-,26,27,28,37,38,39,40)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1