[(2R,3R,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-di(butanoyloxy)oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(butanoyloxy)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate

Systemtic Name: [(2R,3R,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-di(butanoyloxy)oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(butanoyloxy)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate Openeye Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(butanoyloxy)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)tetrahydrofuran-2-yl]methyl phosphate CAS Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(1-oxobutoxy)-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-bis(1-oxobutoxy)-2-oxolanyl]methyl phosphate IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(butanoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl phosphate Traditional Name: [[(2R,3R,4R,5R)-5-adenin-9-yl-3,4-dibutyryloxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-3,4-dibutyryloxy-5-(3-carbamoylpyridin-1-ium-1-yl)tetrahydrofuran-2-yl]methyl phosphate Formula: C37H51N7O18P2 MolecularWeight: 943.784462

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1C(OC(C1OC(=O)CCC)N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)([O-])OCC4C(C(C(O4)[N+]5=CC=CC(=C5)C(=O)N)OC(=O)CCC)OC(=O)CCC

Isomeric SMILES

CCCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)CCC)N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CC=CC(=C5)C(=O)N)OC(=O)CCC)OC(=O)CCC

InChI

InChI=1S/C37H51N7O18P2/c1-5-10-24(45)58-29-22(56-36(31(29)60-26(47)12-7-3)43-15-9-14-21(16-43)34(39)49)17-54-63(50,51)62-64(52,53)55-18-23-30(59-25(46)11-6-2)32(61-27(48)13-8-4)37(57-23)44-20-42-28-33(38)40-19-41-35(28)44/h9,14-16,19-20,22-23,29-32,36-37H,5-8,10-13,17-18H2,1-4H3,(H5-,38,39,40,41,49,50,51,52,53)/t22-,23-,29-,30-,31-,32-,36-,37-/m1/s1