Question 1

What is the IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane?

Accepted Answer

The IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane (CID 163629107) is [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane.

Question 2

What is the SMILES notation for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane?

Accepted Answer

The canonical SMILES for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane is C.CC.CC.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@@H](OCCOC)C1O.COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OCCOC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(O)(=S)OC5[C@@H](CO)O[C@@H](n6cc(C)c(=O)[nH]c6=O)[C@H]5OCCOC)O[C@@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O.

Question 3

What is the InChIKey of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane?

Accepted Answer

The InChIKey is HUNUNRHDHLPAOA-HQYCSGRFSA-N. The full InChI is InChI=1S/C89H132N23O53P7S2.C74H106N15O40P5S4.C72H97N22O37P7S7.2C2H6.CH4/c1-42-26-107(85(116)101-70(42)90)80-65(141-20-14-134-7)59(160-167(123,124)147-33-50-60(66(142-21-15-135-8)81(154-50)108-27-43(2)71(91)102-86(108)117)161-168(125,126)149-35-52-61(68(144-23-17-137-10)83(157-52)111-40-99-56-73(93)95-38-97-75(56)111)162-166(121,122)146-32-49-47(159-171(131,173)139-12)25-55(152-49)106-29-45(4)77(114)104-88(106)119)51(155-80)34-148-169(127,128)163-62-53(158-84(69(62)145-24-18-138-11)112-41-100-57-74(94)96-39-98-76(57)112)36-150-170(129,130)164-63-54(156-82(67(63)143-22-16-136-9)109-28-44(3)72(92)103-87(109)118)37-151-172(132,174)165-58-48(31-113)153-79(64(58)140-19-13-133-6)110-30-46(5)78(115)105-89(110)120;1-11-41-42(22-49(119-41)84-25-36(3)62(91)80-71(84)96)125-131(102,135)115-29-44-43(23-50(120-44)85-26-37(4)63(92)81-72(85)97)126-132(103,136)117-32-47-53(57(111-19-15-107-8)67(123-47)86-24-35(2)60(76)79-70(86)95)127-130(100,101)114-31-46-54(58(112-20-16-108-9)68(122-46)87-27-38(5)64(93)82-73(87)98)128-134(105,138)118-33-48-55(59(113-21-17-109-10)69(124-48)88-28-39(6)65(94)83-74(88)99)129-133(104,137)116-30-45-52(90)56(110-18-14-106-7)66(121-45)89-34-78-51-40(75)12-13-77-61(51)89;1-8-35-36(9-49(118-35)90-18-32(4)63(95)85-70(90)101)126-133(105,140)112-22-45-39(12-52(121-45)91-19-33(5)64(96)86-71(91)102)128-135(107,142)114-24-46-40(13-53(122-46)92-20-34(6)65(97)87-72(92)103)129-136(108,143)117-26-48-42(15-55(124-48)94-29-80-57-62(94)83-67(76)84-66(57)98)131-138(110,145)116-25-47-41(14-54(123-47)93-28-79-56-60(75)77-27-78-61(56)93)130-137(109,144)115-23-44-38(11-51(120-44)89-17-31(3)59(74)82-69(89)100)127-134(106,141)113-21-43-37(125-132(104,139)111-7)10-50(119-43)88-16-30(2)58(73)81-68(88)99;2*1-2;/h26-30,38-41,47-55,58-69,79-84,113H,13-25,31-37H2,1-12H3,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,173)(H,132,174)(H2,90,101,116)(H2,91,102,117)(H2,92,103,118)(H2,93,95,97)(H2,94,96,98)(H,104,114,119)(H,105,115,120);12-13,24-28,34,41-50,52-59,66-69,90H,11,14-23,29-33H2,1-10H3,(H2,75,77)(H,100,101)(H,102,135)(H,103,136)(H,104,137)(H,105,138)(H2,76,79,95)(H,80,91,96)(H,81,92,97)(H,82,93,98)(H,83,94,99);16-20,27-29,35-55H,8-15,21-26H2,1-7H3,(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H,108,143)(H,109,144)(H,110,145)(H2,73,81,99)(H2,74,82,100)(H2,75,77,78)(H,85,95,101)(H,86,96,102)(H,87,97,103)(H3,76,83,84,98);2*1-2H3;1H4/t47?,48-,49-,50-,51-,52-,53-,54-,55-,58?,59?,60?,61?,62?,63?,64+,65+,66+,67+,68+,69+,79-,80-,81-,82-,83-,84-,171?,172?;41-,42?,43?,44-,45-,46-,47-,48-,49-,50-,52?,53?,54?,55?,56+,57+,58+,59+,66-,67-,68-,69-,131?,132?,133?,134?;35-,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,132?,133?,134?,135?,136?,137?,138?;;;/m111.../s1.

Question 4

What are the key properties of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane?

Accepted Answer

[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane has a molecular weight of 7162.12 g/mol, XLogP of -0.26, 154 rotatable bonds, 42 hydrogen bond donors, and 174 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane is sourced from PubChem (CID 163629107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane
PubChem CID	163629107
Molecular Formula	C240H351N60O130P19S13
Molecular Weight	7162.12 g/mol
Exact Mass	7157.41
IUPAC Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-ethyl-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-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate;1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;ethane;methane
SMILES	C.CC.CC.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@@H](OCCOC)C1O.COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OCCOC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(O)(=S)OC5[C@@H](CO)O[C@@H](n6cc(C)c(=O)[nH]c6=O)[C@H]5OCCOC)O[C@@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O
InChI	InChI=1S/C89H132N23O53P7S2.C74H106N15O40P5S4.C72H97N22O37P7S7.2C2H6.CH4/c1-42-26-107(85(116)101-70(42)90)80-65(141-20-14-134-7)59(160-167(123,124)147-33-50-60(66(142-21-15-135-8)81(154-50)108-27-43(2)71(91)102-86(108)117)161-168(125,126)149-35-52-61(68(144-23-17-137-10)83(157-52)111-40-99-56-73(93)95-38-97-75(56)111)162-166(121,122)146-32-49-47(159-171(131,173)139-12)25-55(152-49)106-29-45(4)77(114)104-88(106)119)51(155-80)34-148-169(127,128)163-62-53(158-84(69(62)145-24-18-138-11)112-41-100-57-74(94)96-39-98-76(57)112)36-150-170(129,130)164-63-54(156-82(67(63)143-22-16-136-9)109-28-44(3)72(92)103-87(109)118)37-151-172(132,174)165-58-48(31-113)153-79(64(58)140-19-13-133-6)110-30-46(5)78(115)105-89(110)120;1-11-41-42(22-49(119-41)84-25-36(3)62(91)80-71(84)96)125-131(102,135)115-29-44-43(23-50(120-44)85-26-37(4)63(92)81-72(85)97)126-132(103,136)117-32-47-53(57(111-19-15-107-8)67(123-47)86-24-35(2)60(76)79-70(86)95)127-130(100,101)114-31-46-54(58(112-20-16-108-9)68(122-46)87-27-38(5)64(93)82-73(87)98)128-134(105,138)118-33-48-55(59(113-21-17-109-10)69(124-48)88-28-39(6)65(94)83-74(88)99)129-133(104,137)116-30-45-52(90)56(110-18-14-106-7)66(121-45)89-34-78-51-40(75)12-13-77-61(51)89;1-8-35-36(9-49(118-35)90-18-32(4)63(95)85-70(90)101)126-133(105,140)112-22-45-39(12-52(121-45)91-19-33(5)64(96)86-71(91)102)128-135(107,142)114-24-46-40(13-53(122-46)92-20-34(6)65(97)87-72(92)103)129-136(108,143)117-26-48-42(15-55(124-48)94-29-80-57-62(94)83-67(76)84-66(57)98)131-138(110,145)116-25-47-41(14-54(123-47)93-28-79-56-60(75)77-27-78-61(56)93)130-137(109,144)115-23-44-38(11-51(120-44)89-17-31(3)59(74)82-69(89)100)127-134(106,141)113-21-43-37(125-132(104,139)111-7)10-50(119-43)88-16-30(2)58(73)81-68(88)99;21-2;/h26-30,38-41,47-55,58-69,79-84,113H,13-25,31-37H2,1-12H3,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,173)(H,132,174)(H2,90,101,116)(H2,91,102,117)(H2,92,103,118)(H2,93,95,97)(H2,94,96,98)(H,104,114,119)(H,105,115,120);12-13,24-28,34,41-50,52-59,66-69,90H,11,14-23,29-33H2,1-10H3,(H2,75,77)(H,100,101)(H,102,135)(H,103,136)(H,104,137)(H,105,138)(H2,76,79,95)(H,80,91,96)(H,81,92,97)(H,82,93,98)(H,83,94,99);16-20,27-29,35-55H,8-15,21-26H2,1-7H3,(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H,108,143)(H,109,144)(H,110,145)(H2,73,81,99)(H2,74,82,100)(H2,75,77,78)(H,85,95,101)(H,86,96,102)(H,87,97,103)(H3,76,83,84,98);21-2H3;1H4/t47?,48-,49-,50-,51-,52-,53-,54-,55-,58?,59?,60?,61?,62?,63?,64+,65+,66+,67+,68+,69+,79-,80-,81-,82-,83-,84-,171?,172?;41-,42?,43?,44-,45-,46-,47-,48-,49-,50-,52?,53?,54?,55?,56+,57+,58+,59+,66-,67-,68-,69-,131?,132?,133?,134?;35-,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,132?,133?,134?,135?,136?,137?,138?;;;/m111.../s1
InChIKey	HUNUNRHDHLPAOA-HQYCSGRFSA-N
XLogP	-0.26
TPSA	2458.41 Å²
H-Bond Donors	42
H-Bond Acceptors	174
Rotatable Bonds	154
Heavy Atoms	462
Complexity	—

Rule	Value
MW ≤ 500	7162.12
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	174

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions