Question 1

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 167660650) is 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Question 2

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.CC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1O.COCCOC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2OP(O)(=S)OC)[C@@H](COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O.COP(O)(=S)O[C@@H]1C[C@H](n2cc(C)c(N)nc2=O)O[C@@H]1COP(O)(O)=S.Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(O)(O)=S)O2)c(=O)[nH]1.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(O)(O)=S)O1.

Question 3

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

The InChIKey is RXFJRZFYZZSFTK-KTWGRLHRSA-N. The full InChI is InChI=1S/C86H126N23O51P7S2.C76H113N14O44P5S3.C41H55N8O21P3S3.C11H19N3O8P2S2.C10H14N5O5PS.C10H14N5O4PS/c1-40-24-103(82(113)98-68(40)87)54-22-45(154-161(118,119)141-31-49-46(155-166(128,168)135-11)23-55(148-49)108-38-96-56-71(90)92-36-94-73(56)108)48(147-54)30-142-162(120,121)156-59-50(150-78(64(59)137-18-13-131-7)104-25-41(2)69(88)99-83(104)114)32-143-164(124,125)158-61-52(153-81(67(61)140-21-16-134-10)109-39-97-57-72(91)93-37-95-74(57)109)34-145-163(122,123)157-60-51(151-79(65(60)138-19-14-132-8)105-26-42(3)70(89)100-84(105)115)33-144-165(126,127)159-62-53(152-80(66(62)139-20-15-133-9)107-28-44(5)76(112)102-86(107)117)35-146-167(129,169)160-58-47(29-110)149-77(63(58)136-17-12-130-6)106-27-43(4)75(111)101-85(106)116;1-13-42-43(24-49(124-42)85-25-36(2)60(77)79-71(85)96)130-137(106,140)122-34-47-52(57(116-21-16-111-10)68(128-47)89-29-40(6)64(94)83-75(89)100)132-135(102,103)119-32-45-51(56(115-20-15-110-9)67(126-45)88-28-39(5)63(93)82-74(88)99)131-136(104,105)120-33-46-53(58(117-22-17-112-11)69(127-46)86-26-37(3)61(78)80-72(86)97)133-139(108,142)123-35-48-54(59(118-23-18-113-12)70(129-48)90-30-41(7)65(95)84-76(90)101)134-138(107,141)121-31-44-50(91)55(114-19-14-109-8)66(125-44)87-27-38(4)62(92)81-73(87)98;1-6-24-25(9-31(65-24)47-13-20(3)35(51)43-39(47)55)68-72(59,75)62-17-29-27(11-33(67-29)49-15-22(5)37(53)45-41(49)57)70-73(60,76)63-18-28-26(10-32(66-28)48-14-21(4)36(52)44-40(48)56)69-71(58,74)61-16-23-7-8-30(64-23)46-12-19(2)34(50)42-38(46)54;1-6-4-14(11(15)13-10(6)12)9-3-7(22-24(18,26)19-2)8(21-9)5-20-23(16,17)25;11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(20-6)3-19-21(17,18)22;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(19-7)3-18-20(16,17)21/h24-28,36-39,45-55,58-67,77-81,110H,12-23,29-35H2,1-11H3,(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,168)(H,129,169)(H2,87,98,113)(H2,88,99,114)(H2,89,100,115)(H2,90,92,94)(H2,91,93,95)(H,101,111,116)(H,102,112,117);25-30,42-59,66-70,91H,13-24,31-35H2,1-12H3,(H,102,103)(H,104,105)(H,106,140)(H,107,141)(H,108,142)(H2,77,79,96)(H2,78,80,97)(H,81,92,98)(H,82,93,99)(H,83,94,100)(H,84,95,101);12-15,23-33H,6-11,16-18H2,1-5H3,(H,58,74)(H,59,75)(H,60,76)(H,42,50,54)(H,43,51,55)(H,44,52,56)(H,45,53,57);4,7-9H,3,5H2,1-2H3,(H,18,26)(H2,12,13,15)(H2,16,17,25);4-6H,1-3H2,(H2,17,18,22)(H3,11,13,14,16);4-7H,1-3H2,(H2,11,12,13)(H2,16,17,21)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58+,59+,60+,61+,62+,63?,64?,65?,66?,67?,77-,78-,79-,80-,81-,166?,167?;42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55?,56?,57?,58?,59?,66-,67-,68-,69-,70-,137?,138?,139?;23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,71?,72?,73?;7-,8-,9-,24?;5-,6+;6-,7+/m110100/s1.

Question 4

What are the key properties of 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Accepted Answer

4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 7067.89 g/mol, XLogP of -4.28, 148 rotatable bonds, 45 hydrogen bond donors, and 170 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 167660650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	167660650
Molecular Formula	C234H341N58O133P19S12
Molecular Weight	7067.89 g/mol
Exact Mass	7063.34
IUPAC Name	4-amino-1-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one;2-amino-9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;9-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]purin-6-amine;1-[(2R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,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-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.CC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1O.COCCOC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2OP(O)(=S)OC)[C@@H](COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O.COP(O)(=S)O[C@@H]1C[C@H](n2cc(C)c(N)nc2=O)O[C@@H]1COP(O)(O)=S.Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(O)(O)=S)O2)c(=O)[nH]1.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(O)(O)=S)O1
InChI	InChI=1S/C86H126N23O51P7S2.C76H113N14O44P5S3.C41H55N8O21P3S3.C11H19N3O8P2S2.C10H14N5O5PS.C10H14N5O4PS/c1-40-24-103(82(113)98-68(40)87)54-22-45(154-161(118,119)141-31-49-46(155-166(128,168)135-11)23-55(148-49)108-38-96-56-71(90)92-36-94-73(56)108)48(147-54)30-142-162(120,121)156-59-50(150-78(64(59)137-18-13-131-7)104-25-41(2)69(88)99-83(104)114)32-143-164(124,125)158-61-52(153-81(67(61)140-21-16-134-10)109-39-97-57-72(91)93-37-95-74(57)109)34-145-163(122,123)157-60-51(151-79(65(60)138-19-14-132-8)105-26-42(3)70(89)100-84(105)115)33-144-165(126,127)159-62-53(152-80(66(62)139-20-15-133-9)107-28-44(5)76(112)102-86(107)117)35-146-167(129,169)160-58-47(29-110)149-77(63(58)136-17-12-130-6)106-27-43(4)75(111)101-85(106)116;1-13-42-43(24-49(124-42)85-25-36(2)60(77)79-71(85)96)130-137(106,140)122-34-47-52(57(116-21-16-111-10)68(128-47)89-29-40(6)64(94)83-75(89)100)132-135(102,103)119-32-45-51(56(115-20-15-110-9)67(126-45)88-28-39(5)63(93)82-74(88)99)131-136(104,105)120-33-46-53(58(117-22-17-112-11)69(127-46)86-26-37(3)61(78)80-72(86)97)133-139(108,142)123-35-48-54(59(118-23-18-113-12)70(129-48)90-30-41(7)65(95)84-76(90)101)134-138(107,141)121-31-44-50(91)55(114-19-14-109-8)66(125-44)87-27-38(4)62(92)81-73(87)98;1-6-24-25(9-31(65-24)47-13-20(3)35(51)43-39(47)55)68-72(59,75)62-17-29-27(11-33(67-29)49-15-22(5)37(53)45-41(49)57)70-73(60,76)63-18-28-26(10-32(66-28)48-14-21(4)36(52)44-40(48)56)69-71(58,74)61-16-23-7-8-30(64-23)46-12-19(2)34(50)42-38(46)54;1-6-4-14(11(15)13-10(6)12)9-3-7(22-24(18,26)19-2)8(21-9)5-20-23(16,17)25;11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(20-6)3-19-21(17,18)22;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(19-7)3-18-20(16,17)21/h24-28,36-39,45-55,58-67,77-81,110H,12-23,29-35H2,1-11H3,(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,168)(H,129,169)(H2,87,98,113)(H2,88,99,114)(H2,89,100,115)(H2,90,92,94)(H2,91,93,95)(H,101,111,116)(H,102,112,117);25-30,42-59,66-70,91H,13-24,31-35H2,1-12H3,(H,102,103)(H,104,105)(H,106,140)(H,107,141)(H,108,142)(H2,77,79,96)(H2,78,80,97)(H,81,92,98)(H,82,93,99)(H,83,94,100)(H,84,95,101);12-15,23-33H,6-11,16-18H2,1-5H3,(H,58,74)(H,59,75)(H,60,76)(H,42,50,54)(H,43,51,55)(H,44,52,56)(H,45,53,57);4,7-9H,3,5H2,1-2H3,(H,18,26)(H2,12,13,15)(H2,16,17,25);4-6H,1-3H2,(H2,17,18,22)(H3,11,13,14,16);4-7H,1-3H2,(H2,11,12,13)(H2,16,17,21)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58+,59+,60+,61+,62+,63?,64?,65?,66?,67?,77-,78-,79-,80-,81-,166?,167?;42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55?,56?,57?,58?,59?,66-,67-,68-,69-,70-,137?,138?,139?;23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,71?,72?,73?;7-,8-,9-,24?;5-,6+;6-,7+/m110100/s1
InChIKey	RXFJRZFYZZSFTK-KTWGRLHRSA-N
XLogP	-4.28
TPSA	2506.61 Å²
H-Bond Donors	45
H-Bond Acceptors	170
Rotatable Bonds	148
Heavy Atoms	456
Complexity	—

Rule	Value
MW ≤ 500	7067.89
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	170

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions