Question 1

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

Accepted Answer

The IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 158030235) is [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Question 2

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

Accepted Answer

The canonical SMILES for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is C=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](COP(O)(=S)OC2[C@@H](COP(=O)(S)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(O)(=S)OC5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(O)(=S)OC5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5C)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OCCOC)O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]3OCCOC)O[C@@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)C(O)[C@@H]1OCCOC.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](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)(=S)OC4[C@@H](CO)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OCCOC)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H]3OCCOC)O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H]2OCCOC)O[C@H]1n1cc(C)c(=O)[nH]c1=O.COP(O)(=S)OC1C[C@H](n2cc(C)c(N)nc2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(N)nc2=O)O[C@@H]1C.

Question 3

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

Accepted Answer

The InChIKey is FHCBCNFIAUIJJE-OGTAQWKMSA-N. The full InChI is InChI=1S/C89H127N26O54P7S2.C73H103N22O37P5S4.C71H96N19O38P7S7/c1-40-24-109(87(122)106-74(40)117)51-23-43(163-175(135,177)143-10)45(156-51)28-150-170(125,126)166-59-48(160-81(65(59)147-20-14-140-7)112-36-98-52-68(90)94-34-96-70(52)112)31-154-173(131,132)167-60-49(161-82(66(60)148-21-15-141-8)113-37-99-53-69(91)95-35-97-71(53)113)32-153-172(129,130)165-58-46(158-80(64(58)146-19-13-139-6)111-26-42(3)76(119)108-89(111)124)29-151-171(127,128)164-57-47(159-79(63(57)145-18-12-138-5)110-25-41(2)75(118)107-88(110)123)30-152-174(133,134)168-61-50(162-84(67(61)149-22-16-142-9)115-39-101-55-73(115)103-86(93)105-78(55)121)33-155-176(136,178)169-56-44(27-116)157-83(62(56)144-17-11-137-4)114-38-100-54-72(114)102-85(92)104-77(54)120;1-32-20-91(72(101)84-57(32)74)67-56(116-17-13-112-9)52(132-136(107,140)119-24-40-49(96)53(113-14-10-109-6)66(124-40)90-21-33(2)62(97)83-36(90)5)43(126-67)27-121-137(108,141)131-51-41(125-68(55(51)115-16-12-111-8)92-22-34(3)63(98)89-73(92)102)25-117-133(103,104)130-50-42(127-69(54(50)114-15-11-110-7)95-31-82-48-61(95)86-71(77)88-65(48)100)26-120-135(106,139)129-38-19-45(94-30-81-47-60(94)85-70(76)87-64(47)99)123-39(38)23-118-134(105,138)128-37-18-44(122-35(37)4)93-29-80-46-58(75)78-28-79-59(46)93;1-30-16-84(66(95)78-58(30)72)50-9-37(36(7)115-50)122-130(102,137)109-23-45-39(11-52(117-45)86-18-32(3)62(91)80-68(86)97)124-132(104,139)111-24-46-41(13-54(118-46)88-20-34(5)64(93)82-70(88)99)126-133(105,140)112-25-47-42(14-55(119-47)89-21-35(6)65(94)83-71(89)100)127-134(106,141)114-27-49-43(15-56(121-49)90-29-77-57-60(74)75-28-76-61(57)90)128-135(107,142)113-26-48-40(12-53(120-48)87-19-33(4)63(92)81-69(87)98)125-131(103,138)110-22-44-38(123-129(101,136)108-8)10-51(116-44)85-17-31(2)59(73)79-67(85)96/h24-26,34-39,43-51,56-67,79-84,116H,11-23,27-33H2,1-10H3,(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,177)(H,136,178)(H2,90,94,96)(H2,91,95,97)(H,106,117,122)(H,107,118,123)(H,108,119,124)(H3,92,102,104,120)(H3,93,103,105,121);20-22,28-31,35,37-45,49-56,66-69,96H,5,10-19,23-27H2,1-4,6-9H3,(H,83,97)(H,103,104)(H,105,138)(H,106,139)(H,107,140)(H,108,141)(H2,74,84,101)(H2,75,78,79)(H,89,98,102)(H3,76,85,87,99)(H3,77,86,88,100);16-21,28-29,36-56H,9-15,22-27H2,1-8H3,(H,101,136)(H,102,137)(H,103,138)(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H2,72,78,95)(H2,73,79,96)(H2,74,75,76)(H,80,91,97)(H,81,92,98)(H,82,93,99)(H,83,94,100)/t43?,44-,45-,46-,47-,48-,49-,50-,51-,56?,57?,58?,59?,60?,61?,62+,63+,64+,65+,66+,67+,79-,80-,81-,82-,83-,84-,175?,176?;35-,37?,38?,39-,40-,41-,42-,43-,44-,45-,49?,50?,51?,52?,53+,54+,55+,56+,66-,67-,68-,69-,134?,135?,136?,137?;36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,129?,130?,131?,132?,133?,134?,135?/m111/s1.

Question 4

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

Accepted Answer

[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 7134.89 g/mol, XLogP of -4.85, 152 rotatable bonds, 45 hydrogen bond donors, and 177 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 158030235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID	158030235
Molecular Formula	C233H326N67O129P19S13
Molecular Weight	7134.89 g/mol
Exact Mass	7130.24
IUPAC Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES	C=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](COP(O)(=S)OC2[C@@H](COP(=O)(S)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(O)(=S)OC5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(O)(=S)OC5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5C)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OCCOC)O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]3OCCOC)O[C@@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)C(O)[C@@H]1OCCOC.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](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)(=S)OC4[C@@H](CO)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OCCOC)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H]3OCCOC)O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H]2OCCOC)O[C@H]1n1cc(C)c(=O)[nH]c1=O.COP(O)(=S)OC1C[C@H](n2cc(C)c(N)nc2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(N)nc2=O)O[C@@H]1C
InChI	InChI=1S/C89H127N26O54P7S2.C73H103N22O37P5S4.C71H96N19O38P7S7/c1-40-24-109(87(122)106-74(40)117)51-23-43(163-175(135,177)143-10)45(156-51)28-150-170(125,126)166-59-48(160-81(65(59)147-20-14-140-7)112-36-98-52-68(90)94-34-96-70(52)112)31-154-173(131,132)167-60-49(161-82(66(60)148-21-15-141-8)113-37-99-53-69(91)95-35-97-71(53)113)32-153-172(129,130)165-58-46(158-80(64(58)146-19-13-139-6)111-26-42(3)76(119)108-89(111)124)29-151-171(127,128)164-57-47(159-79(63(57)145-18-12-138-5)110-25-41(2)75(118)107-88(110)123)30-152-174(133,134)168-61-50(162-84(67(61)149-22-16-142-9)115-39-101-55-73(115)103-86(93)105-78(55)121)33-155-176(136,178)169-56-44(27-116)157-83(62(56)144-17-11-137-4)114-38-100-54-72(114)102-85(92)104-77(54)120;1-32-20-91(72(101)84-57(32)74)67-56(116-17-13-112-9)52(132-136(107,140)119-24-40-49(96)53(113-14-10-109-6)66(124-40)90-21-33(2)62(97)83-36(90)5)43(126-67)27-121-137(108,141)131-51-41(125-68(55(51)115-16-12-111-8)92-22-34(3)63(98)89-73(92)102)25-117-133(103,104)130-50-42(127-69(54(50)114-15-11-110-7)95-31-82-48-61(95)86-71(77)88-65(48)100)26-120-135(106,139)129-38-19-45(94-30-81-47-60(94)85-70(76)87-64(47)99)123-39(38)23-118-134(105,138)128-37-18-44(122-35(37)4)93-29-80-46-58(75)78-28-79-59(46)93;1-30-16-84(66(95)78-58(30)72)50-9-37(36(7)115-50)122-130(102,137)109-23-45-39(11-52(117-45)86-18-32(3)62(91)80-68(86)97)124-132(104,139)111-24-46-41(13-54(118-46)88-20-34(5)64(93)82-70(88)99)126-133(105,140)112-25-47-42(14-55(119-47)89-21-35(6)65(94)83-71(89)100)127-134(106,141)114-27-49-43(15-56(121-49)90-29-77-57-60(74)75-28-76-61(57)90)128-135(107,142)113-26-48-40(12-53(120-48)87-19-33(4)63(92)81-69(87)98)125-131(103,138)110-22-44-38(123-129(101,136)108-8)10-51(116-44)85-17-31(2)59(73)79-67(85)96/h24-26,34-39,43-51,56-67,79-84,116H,11-23,27-33H2,1-10H3,(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,177)(H,136,178)(H2,90,94,96)(H2,91,95,97)(H,106,117,122)(H,107,118,123)(H,108,119,124)(H3,92,102,104,120)(H3,93,103,105,121);20-22,28-31,35,37-45,49-56,66-69,96H,5,10-19,23-27H2,1-4,6-9H3,(H,83,97)(H,103,104)(H,105,138)(H,106,139)(H,107,140)(H,108,141)(H2,74,84,101)(H2,75,78,79)(H,89,98,102)(H3,76,85,87,99)(H3,77,86,88,100);16-21,28-29,36-56H,9-15,22-27H2,1-8H3,(H,101,136)(H,102,137)(H,103,138)(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H2,72,78,95)(H2,73,79,96)(H2,74,75,76)(H,80,91,97)(H,81,92,98)(H,82,93,99)(H,83,94,100)/t43?,44-,45-,46-,47-,48-,49-,50-,51-,56?,57?,58?,59?,60?,61?,62+,63+,64+,65+,66+,67+,79-,80-,81-,82-,83-,84-,175?,176?;35-,37?,38?,39-,40-,41-,42-,43-,44-,45-,49?,50?,51?,52?,53+,54+,55+,56+,66-,67-,68-,69-,134?,135?,136?,137?;36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,129?,130?,131?,132?,133?,134?,135?/m111/s1
InChIKey	FHCBCNFIAUIJJE-OGTAQWKMSA-N
XLogP	-4.85
TPSA	2534.82 Å²
H-Bond Donors	45
H-Bond Acceptors	177
Rotatable Bonds	152
Heavy Atoms	461
Complexity	—

Rule	Value
MW ≤ 500	7134.89
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	177

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions