[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate

C59H52ClN4O14P — CID 11029570

IUPAC[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(Oc3ccccc3)nc2=O)O[C@@H]1COP(=O)(Oc1ccccc1Cl)O[C@H]1C[C@H](n2cc(C)c(Oc3ccccc3)nc2=O)O[C@@H]1COC1(c2ccccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C59H52ClN4O14P/c1-37-33-63(57(66)61-55(37)72-41-21-9-5-10-22-41)53-31-49(71-39(3)65)52(76-53)36-70-79(68,77-48-30-18-15-27-45(48)60)78-50-32-54(64-34-38(2)56(62-58(64)67)73-42-23-11-6-12-24-42)75-51(50)35-69-59(40-19-7-4-8-20-40)43-25-13-16-28-46(43)74-47-29-17-14-26-44(47)59/h4-30,33-34,49-54H,31-32,35-36H2,1-3H3/t49-,50-,51+,52+,53+,54+,79?/m0/s1
InChIKeyYSKGNJBIUZGMFO-URUYGCBCSA-N
MW1107.51 g/mol
LogP11.57
Rot. Bonds18

About [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 11029570) has the molecular formula C59H52ClN4O14P and a molecular weight of 1107.51 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID11029570
Molecular FormulaC59H52ClN4O14P
Molecular Weight1107.51 g/mol
Exact Mass1106.29
IUPAC Name[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(Oc3ccccc3)nc2=O)O[C@@H]1COP(=O)(Oc1ccccc1Cl)O[C@H]1C[C@H](n2cc(C)c(Oc3ccccc3)nc2=O)O[C@@H]1COC1(c2ccccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C59H52ClN4O14P/c1-37-33-63(57(66)61-55(37)72-41-21-9-5-10-22-41)53-31-49(71-39(3)65)52(76-53)36-70-79(68,77-48-30-18-15-27-45(48)60)78-50-32-54(64-34-38(2)56(62-58(64)67)73-42-23-11-6-12-24-42)75-51(50)35-69-59(40-19-7-4-8-20-40)43-25-13-16-28-46(43)74-47-29-17-14-26-44(47)59/h4-30,33-34,49-54H,31-32,35-36H2,1-3H3/t49-,50-,51+,52+,53+,54+,79?/m0/s1
InChIKeyYSKGNJBIUZGMFO-URUYGCBCSA-N
XLogP11.57
TPSA196.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.51
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10078535
[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 175676929
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 12071204
2-cyanoethyl-[di(propan-2-yl)amino]-hydroxy-[[(2R,3S,5R)-5-[5-methyl-4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]phosphanium
CID 152757730
[(2R,3S,5R)-2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methylsulfanylphenoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14603451
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 54606811
[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-2-[[[3-(imidazol-1-ylmethyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11136971
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 142513559
[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 124717290
[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
CID 156628287
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate
CID 11126160

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate (CID 11029570) is [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(C)c(Oc3ccccc3)nc2=O)O[C@@H]1COP(=O)(Oc1ccccc1Cl)O[C@H]1C[C@H](n2cc(C)c(Oc3ccccc3)nc2=O)O[C@@H]1COC1(c2ccccc2)c2ccccc2Oc2ccccc21.
What is the InChIKey of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is YSKGNJBIUZGMFO-URUYGCBCSA-N. The full InChI is InChI=1S/C59H52ClN4O14P/c1-37-33-63(57(66)61-55(37)72-41-21-9-5-10-22-41)53-31-49(71-39(3)65)52(76-53)36-70-79(68,77-48-30-18-15-27-45(48)60)78-50-32-54(64-34-38(2)56(62-58(64)67)73-42-23-11-6-12-24-42)75-51(50)35-69-59(40-19-7-4-8-20-40)43-25-13-16-28-46(43)74-47-29-17-14-26-44(47)59/h4-30,33-34,49-54H,31-32,35-36H2,1-3H3/t49-,50-,51+,52+,53+,54+,79?/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 1107.51 g/mol, XLogP of 11.57, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[(2-chlorophenoxy)-[(2R,3S,5R)-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 11029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).