Question 1

What is the IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

The IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 46888906) is 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Question 2

What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

The canonical SMILES for 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O[C@@H]3C[C@@H](O)C[C@@H](OP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)C3)[C@@H](COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

Question 3

What is the InChIKey of 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

The InChIKey is AIRVSYGLMCGLOZ-KSANWINJSA-N. The full InChI is InChI=1S/C222H289N60O131P21S21/c1-82-46-269(211(316)249-177(82)294)143-32-99(115(372-143)60-353-426(340,447)406-165-129(386-193(157(165)286)263-23-15-135(223)235-205(263)310)74-363-420(334,441)399-106-39-148(274-51-87(6)182(299)254-216(274)321)377-120(106)63-351-416(330,437)397-104-37-146(272-49-85(4)180(297)252-214(272)319)375-118(104)61-349-414(328,435)395-102-35-141(261-21-13-97-173(261)241-201(229)245-189(97)306)373-116(102)65-354-427(341,448)407-168-130(387-196(160(168)289)266-26-18-138(226)238-208(266)313)76-365-422(336,443)401-108-41-150(276-53-89(8)184(301)256-218(276)323)381-124(108)69-358-432(346,453)412-171-133(390-199(163(171)292)281-80-233-155-175(281)243-203(231)247-191(155)308)78-367-424(338,445)403-110-43-152(278-55-91(10)186(303)258-220(278)325)379-122(110)67-356-429(343,450)409-166-127(384-194(158(166)287)264-24-16-136(224)236-206(264)311)72-361-418(332,439)393-100-33-144(370-113(100)58-283)270-47-83(2)178(295)250-212(270)317)369-95-29-94(285)30-96(31-95)392-434(348,455)405-112-45-154(280-57-93(12)188(305)260-222(280)327)383-126(112)71-360-431(345,452)411-170-132(389-198(162(170)291)268-28-20-140(228)240-210(268)315)75-364-421(335,442)400-107-40-149(275-52-88(7)183(300)255-217(275)322)378-121(107)64-352-417(331,438)398-105-38-147(273-50-86(5)181(298)253-215(273)320)376-119(105)62-350-415(329,436)396-103-36-142(262-22-14-98-174(262)242-202(230)246-190(98)307)374-117(103)66-355-428(342,449)408-169-131(388-197(161(169)290)267-27-19-139(227)239-209(267)314)77-366-423(337,444)402-109-42-151(277-54-90(9)185(302)257-219(277)324)382-125(109)70-359-433(347,454)413-172-134(391-200(164(172)293)282-81-234-156-176(282)244-204(232)248-192(156)309)79-368-425(339,446)404-111-44-153(279-56-92(11)187(304)259-221(279)326)380-123(111)68-357-430(344,451)410-167-128(385-195(159(167)288)265-25-17-137(225)237-207(265)312)73-362-419(333,440)394-101-34-145(371-114(101)59-284)271-48-84(3)179(296)251-213(271)318/h13-28,46-57,80-81,94-96,99-134,141-154,157-172,193-200,283-293H,29-45,58-79H2,1-12H3,(H,328,435)(H,329,436)(H,330,437)(H,331,438)(H,332,439)(H,333,440)(H,334,441)(H,335,442)(H,336,443)(H,337,444)(H,338,445)(H,339,446)(H,340,447)(H,341,448)(H,342,449)(H,343,450)(H,344,451)(H,345,452)(H,346,453)(H,347,454)(H,348,455)(H2,223,235,310)(H2,224,236,311)(H2,225,237,312)(H2,226,238,313)(H2,227,239,314)(H2,228,240,315)(H,249,294,316)(H,250,295,317)(H,251,296,318)(H,252,297,319)(H,253,298,320)(H,254,299,321)(H,255,300,322)(H,256,301,323)(H,257,302,324)(H,258,303,325)(H,259,304,326)(H,260,305,327)(H3,229,241,245,306)(H3,230,242,246,307)(H3,231,243,247,308)(H3,232,244,248,309)/t94-,95-,96-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,193-,194-,195-,196-,197-,198-,199-,200-,414?,415?,416?,417?,418?,419?,420?,421?,422?,423?,424?,425?,426?,427?,428?,429?,430?,431?,432?,433?,434?/m1/s1.

Question 4

What are the key properties of 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 7217.90 g/mol, XLogP of -13.05, 130 rotatable bonds, 58 hydrogen bond donors, and 175 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 46888906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	7217.90
LogP ≤ 5	-13.05
H-Bond Donors ≤ 5	58
H-Bond Acceptors ≤ 10	175

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	46888906
Molecular Formula	C222H289N60O131P21S21
Molecular Weight	7217.90 g/mol
Exact Mass	7212.64
IUPAC Name	1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(1R,3R,5R)-3-[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-5-hydroxycyclohexyl]oxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	Cc1cn([C@H]2C[C@H](O[C@@H]3C[C@@H](O)C[C@@H](OP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(O)(=S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)C3)[C@@H](COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C222H289N60O131P21S21/c1-82-46-269(211(316)249-177(82)294)143-32-99(115(372-143)60-353-426(340,447)406-165-129(386-193(157(165)286)263-23-15-135(223)235-205(263)310)74-363-420(334,441)399-106-39-148(274-51-87(6)182(299)254-216(274)321)377-120(106)63-351-416(330,437)397-104-37-146(272-49-85(4)180(297)252-214(272)319)375-118(104)61-349-414(328,435)395-102-35-141(261-21-13-97-173(261)241-201(229)245-189(97)306)373-116(102)65-354-427(341,448)407-168-130(387-196(160(168)289)266-26-18-138(226)238-208(266)313)76-365-422(336,443)401-108-41-150(276-53-89(8)184(301)256-218(276)323)381-124(108)69-358-432(346,453)412-171-133(390-199(163(171)292)281-80-233-155-175(281)243-203(231)247-191(155)308)78-367-424(338,445)403-110-43-152(278-55-91(10)186(303)258-220(278)325)379-122(110)67-356-429(343,450)409-166-127(384-194(158(166)287)264-24-16-136(224)236-206(264)311)72-361-418(332,439)393-100-33-144(370-113(100)58-283)270-47-83(2)178(295)250-212(270)317)369-95-29-94(285)30-96(31-95)392-434(348,455)405-112-45-154(280-57-93(12)188(305)260-222(280)327)383-126(112)71-360-431(345,452)411-170-132(389-198(162(170)291)268-28-20-140(228)240-210(268)315)75-364-421(335,442)400-107-40-149(275-52-88(7)183(300)255-217(275)322)378-121(107)64-352-417(331,438)398-105-38-147(273-50-86(5)181(298)253-215(273)320)376-119(105)62-350-415(329,436)396-103-36-142(262-22-14-98-174(262)242-202(230)246-190(98)307)374-117(103)66-355-428(342,449)408-169-131(388-197(161(169)290)267-27-19-139(227)239-209(267)314)77-366-423(337,444)402-109-42-151(277-54-90(9)185(302)257-219(277)324)382-125(109)70-359-433(347,454)413-172-134(391-200(164(172)293)282-81-234-156-176(282)244-204(232)248-192(156)309)79-368-425(339,446)404-111-44-153(279-56-92(11)187(304)259-221(279)326)380-123(111)68-357-430(344,451)410-167-128(385-195(159(167)288)265-25-17-137(225)237-207(265)312)73-362-419(333,440)394-101-34-145(371-114(101)59-284)271-48-84(3)179(296)251-213(271)318/h13-28,46-57,80-81,94-96,99-134,141-154,157-172,193-200,283-293H,29-45,58-79H2,1-12H3,(H,328,435)(H,329,436)(H,330,437)(H,331,438)(H,332,439)(H,333,440)(H,334,441)(H,335,442)(H,336,443)(H,337,444)(H,338,445)(H,339,446)(H,340,447)(H,341,448)(H,342,449)(H,343,450)(H,344,451)(H,345,452)(H,346,453)(H,347,454)(H,348,455)(H2,223,235,310)(H2,224,236,311)(H2,225,237,312)(H2,226,238,313)(H2,227,239,314)(H2,228,240,315)(H,249,294,316)(H,250,295,317)(H,251,296,318)(H,252,297,319)(H,253,298,320)(H,254,299,321)(H,255,300,322)(H,256,301,323)(H,257,302,324)(H,258,303,325)(H,259,304,326)(H,260,305,327)(H3,229,241,245,306)(H3,230,242,246,307)(H3,231,243,247,308)(H3,232,244,248,309)/t94-,95-,96-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,193-,194-,195-,196-,197-,198-,199-,200-,414?,415?,416?,417?,418?,419?,420?,421?,422?,423?,424?,425?,426?,427?,428?,429?,430?,431?,432?,433?,434?/m1/s1
InChIKey	AIRVSYGLMCGLOZ-KSANWINJSA-N
XLogP	-13.05
TPSA	2600.51 Å²
H-Bond Donors	58
H-Bond Acceptors	175
Rotatable Bonds	130
Heavy Atoms	455
Complexity	—