Question 1

What is the IUPAC name of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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?

Accepted Answer

The IUPAC name of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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 (CID 165094551) is [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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.

Question 2

What is the SMILES notation for [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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?

Accepted Answer

The canonical SMILES for [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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 is C=C1NC(=O)C(C)=CN1[C@@H]1O[C@@]2(COP(O)(=S)O[C@@H]3C4O[C@@H](C)[C@]3(COP(=O)(S)O[C@@H]3C5O[C@@H](C)[C@]3(COP(O)(=S)O[C@@H]3C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]3CC)O[C@H]5n3cc(C)c(N)nc3=O)O[C@H]4n3cc(C)c(=O)[nH]c3=O)[C@H](C)OC1[C@H]2O.CC.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](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC.COC1[C@@H](OP(O)(=S)OC)[C@@H](COP(=O)(O)O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@@H]2C3O[C@@H](C)[C@]2(COP(O)(=S)O[C@@H]2C4O[C@@H](C)[C@]2(COP(O)(=S)O[C@@H]2C5O[C@@H](C)[C@]2(COP(=O)(O)OCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)(COCCC(=O)NCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)COCCC(=O)NCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)O[C@H]5n2cnc5c(=O)[nH]c(N)nc52)O[C@H]4n2cc(C)c(=O)[nH]c2=O)O[C@H]3n2cc(C)c(N)nc2=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

Question 3

What is the InChIKey of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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?

Accepted Answer

The InChIKey is XGRKLIKUQMAEDP-CHXWHYOFSA-N. The full InChI is InChI=1S/C112H173N25O59P6S3.C62H80N24O30P6S6.C58H77N11O29P4S4.C2H6/c1-52-36-133(107(156)124-89(52)113)98-83-86(194-199(162,163)176-41-64-60(35-71(184-64)135-49-121-72-90(135)125-104(114)128-94(72)153)192-198(160,161)177-42-65-81(193-200(164,203)168-10)82(167-9)97(185-65)136-50-122-73-91(136)126-105(115)129-95(73)154)111(189-98,58(7)181-83)47-179-201(165,204)195-87-84-99(134-37-53(2)93(152)131-108(134)157)190-112(87,59(8)182-84)48-180-202(166,205)196-88-85-100(137-51-123-74-92(137)127-106(116)130-96(74)155)191-110(88,57(6)183-85)46-178-197(158,159)175-31-14-12-11-13-24-117-66(141)19-15-20-70(145)132-109(43-169-32-21-67(142)118-25-16-28-172-101-54(3)75(146)78(149)61(38-138)186-101,44-170-33-22-68(143)119-26-17-29-173-102-55(4)76(147)79(150)62(39-139)187-102)45-171-34-23-69(144)120-27-18-30-174-103-56(5)77(148)80(151)63(40-140)188-103;1-5-27-28(6-39(105-27)81-12-25(2)55(87)79-61(81)91)112-118(94,124)100-15-35-30(7-40(106-35)82-13-26(3)56(88)80-62(82)92)113-119(95,125)103-17-37-32(10-43(109-37)85-23-73-47-53(85)75-59(65)77-57(47)89)116-122(98,128)104-18-38-33(11-44(110-38)86-24-74-48-54(86)76-60(66)78-58(48)90)115-121(97,127)102-16-36-31(9-42(108-36)84-22-72-46-50(64)68-20-70-52(46)84)114-120(96,126)101-14-34-29(111-117(93,123)99-4)8-41(107-34)83-21-71-45-49(63)67-19-69-51(45)83;1-11-32-33(12-36(90-32)66-16-25(4)46(72)62-53(66)76)95-99(79,103)83-19-35-34(13-37(91-35)67-17-26(5)47(73)63-54(67)77)96-100(80,104)85-21-57-29(8)88-39(50(93-57)68-14-23(2)44(59)61-52(68)75)42(57)98-102(82,106)86-22-58-30(9)89-40(51(94-58)69-18-27(6)48(74)64-55(69)78)43(58)97-101(81,105)84-20-56-28(7)87-38(41(56)70)49(92-56)65-15-24(3)45(71)60-31(65)10;1-2/h36-37,49-51,54-65,71,75-88,97-103,138-140,146-151H,11-35,38-48H2,1-10H3,(H,117,141)(H,118,142)(H,119,143)(H,120,144)(H,132,145)(H,158,159)(H,160,161)(H,162,163)(H,164,203)(H,165,204)(H,166,205)(H2,113,124,156)(H,131,152,157)(H3,114,125,128,153)(H3,115,126,129,154)(H3,116,127,130,155);12-13,19-24,27-44H,5-11,14-18H2,1-4H3,(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,128)(H2,63,67,69)(H2,64,68,70)(H,79,87,91)(H,80,88,92)(H3,65,75,77,89)(H3,66,76,78,90);14-18,28-30,32-43,49-51,70H,10-13,19-22H2,1-9H3,(H,60,71)(H,79,103)(H,80,104)(H,81,105)(H,82,106)(H2,59,61,75)(H,62,72,76)(H,63,73,77)(H,64,74,78);1-2H3/t54?,55?,56?,57-,58-,59-,60+,61?,62?,63?,64+,65+,71+,75+,76+,77+,78-,79-,80-,81-,82?,83?,84?,85?,86+,87+,88+,97+,98+,99+,100+,101+,102+,103+,109?,110-,111-,112-,200?,201?,202?;27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,117?,118?,119?,120?,121?,122?;28-,29-,30-,32+,33+,34+,35+,36+,37+,38?,39?,40?,41+,42+,43+,49+,50+,51+,56-,57-,58-,99?,100?,101?,102?;/m010./s1.

Question 4

What are the key properties of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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?

Accepted Answer

[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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 has a molecular weight of 6790.02 g/mol, XLogP of -4.53, 139 rotatable bonds, 52 hydrogen bond donors, and 158 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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 is sourced from PubChem (CID 165094551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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
PubChem CID	165094551
Molecular Formula	C234H336N60O118P16S13
Molecular Weight	6790.02 g/mol
Exact Mass	6785.43
IUPAC Name	[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,6S,7R)-7-[hydroxy-[[(1R,3R,6S,7R)-7-hydroxy-6-methyl-3-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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
SMILES	C=C1NC(=O)C(C)=CN1[C@@H]1O[C@@]2(COP(O)(=S)O[C@@H]3C4O[C@@H](C)[C@]3(COP(=O)(S)O[C@@H]3C5O[C@@H](C)[C@]3(COP(O)(=S)O[C@@H]3C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]3CC)O[C@H]5n3cc(C)c(N)nc3=O)O[C@H]4n3cc(C)c(=O)[nH]c3=O)[C@H](C)OC1[C@H]2O.CC.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](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC.COC1[C@@H](OP(O)(=S)OC)[C@@H](COP(=O)(O)O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@@H]2C3O[C@@H](C)[C@]2(COP(O)(=S)O[C@@H]2C4O[C@@H](C)[C@]2(COP(O)(=S)O[C@@H]2C5O[C@@H](C)[C@]2(COP(=O)(O)OCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)(COCCC(=O)NCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)COCCC(=O)NCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)O[C@H]5n2cnc5c(=O)[nH]c(N)nc52)O[C@H]4n2cc(C)c(=O)[nH]c2=O)O[C@H]3n2cc(C)c(N)nc2=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChI	InChI=1S/C112H173N25O59P6S3.C62H80N24O30P6S6.C58H77N11O29P4S4.C2H6/c1-52-36-133(107(156)124-89(52)113)98-83-86(194-199(162,163)176-41-64-60(35-71(184-64)135-49-121-72-90(135)125-104(114)128-94(72)153)192-198(160,161)177-42-65-81(193-200(164,203)168-10)82(167-9)97(185-65)136-50-122-73-91(136)126-105(115)129-95(73)154)111(189-98,58(7)181-83)47-179-201(165,204)195-87-84-99(134-37-53(2)93(152)131-108(134)157)190-112(87,59(8)182-84)48-180-202(166,205)196-88-85-100(137-51-123-74-92(137)127-106(116)130-96(74)155)191-110(88,57(6)183-85)46-178-197(158,159)175-31-14-12-11-13-24-117-66(141)19-15-20-70(145)132-109(43-169-32-21-67(142)118-25-16-28-172-101-54(3)75(146)78(149)61(38-138)186-101,44-170-33-22-68(143)119-26-17-29-173-102-55(4)76(147)79(150)62(39-139)187-102)45-171-34-23-69(144)120-27-18-30-174-103-56(5)77(148)80(151)63(40-140)188-103;1-5-27-28(6-39(105-27)81-12-25(2)55(87)79-61(81)91)112-118(94,124)100-15-35-30(7-40(106-35)82-13-26(3)56(88)80-62(82)92)113-119(95,125)103-17-37-32(10-43(109-37)85-23-73-47-53(85)75-59(65)77-57(47)89)116-122(98,128)104-18-38-33(11-44(110-38)86-24-74-48-54(86)76-60(66)78-58(48)90)115-121(97,127)102-16-36-31(9-42(108-36)84-22-72-46-50(64)68-20-70-52(46)84)114-120(96,126)101-14-34-29(111-117(93,123)99-4)8-41(107-34)83-21-71-45-49(63)67-19-69-51(45)83;1-11-32-33(12-36(90-32)66-16-25(4)46(72)62-53(66)76)95-99(79,103)83-19-35-34(13-37(91-35)67-17-26(5)47(73)63-54(67)77)96-100(80,104)85-21-57-29(8)88-39(50(93-57)68-14-23(2)44(59)61-52(68)75)42(57)98-102(82,106)86-22-58-30(9)89-40(51(94-58)69-18-27(6)48(74)64-55(69)78)43(58)97-101(81,105)84-20-56-28(7)87-38(41(56)70)49(92-56)65-15-24(3)45(71)60-31(65)10;1-2/h36-37,49-51,54-65,71,75-88,97-103,138-140,146-151H,11-35,38-48H2,1-10H3,(H,117,141)(H,118,142)(H,119,143)(H,120,144)(H,132,145)(H,158,159)(H,160,161)(H,162,163)(H,164,203)(H,165,204)(H,166,205)(H2,113,124,156)(H,131,152,157)(H3,114,125,128,153)(H3,115,126,129,154)(H3,116,127,130,155);12-13,19-24,27-44H,5-11,14-18H2,1-4H3,(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,128)(H2,63,67,69)(H2,64,68,70)(H,79,87,91)(H,80,88,92)(H3,65,75,77,89)(H3,66,76,78,90);14-18,28-30,32-43,49-51,70H,10-13,19-22H2,1-9H3,(H,60,71)(H,79,103)(H,80,104)(H,81,105)(H,82,106)(H2,59,61,75)(H,62,72,76)(H,63,73,77)(H,64,74,78);1-2H3/t54?,55?,56?,57-,58-,59-,60+,61?,62?,63?,64+,65+,71+,75+,76+,77+,78-,79-,80-,81-,82?,83?,84?,85?,86+,87+,88+,97+,98+,99+,100+,101+,102+,103+,109?,110-,111-,112-,200?,201?,202?;27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,117?,118?,119?,120?,121?,122?;28-,29-,30-,32+,33+,34+,35+,36+,37+,38?,39?,40?,41+,42+,43+,49+,50+,51+,56-,57-,58-,99?,100?,101?,102?;/m010./s1
InChIKey	XGRKLIKUQMAEDP-CHXWHYOFSA-N
XLogP	-4.53
TPSA	2380.76 Å²
H-Bond Donors	52
H-Bond Acceptors	158
Rotatable Bonds	139
Heavy Atoms	441
Complexity	—

Rule	Value
MW ≤ 500	6790.02
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	52
H-Bond Acceptors ≤ 10	158

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions